9-methoxy-3-[(2-methyl-1H-imidazol-4-yl)methyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 786077
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc([nH]c1)C)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C25H29N5O3/c1-17-26-14-20(27-17)16-28-9-8-21-24(22(33-2)13-23(31)30(21)12-11-28)25(32)29-10-7-18-5-3-4-6-19(18)15-29/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,26,27)
• InChIKey: AMNXXTRZRZVISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(2-methyl-1H-imidazol-4-yl)methyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2-methyl-1H-imidazol-4-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 13.4426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89194
• LogD (pH = 7.4): 0.23526269
• Log P: 0.35706058
• 摩尔折射率: 128.5944 cm^3
• 极化性: 48.089863 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.01
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 3