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

• ChemBase编号: 846683
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCC(CC1)c1ncc[nH]1)CCNCC2
• InChI: InChI=1S/C19H25N5O3/c1-27-15-12-16(25)24-11-8-20-5-2-14(24)17(15)19(26)23-9-3-13(4-10-23)18-21-6-7-22-18/h6-7,12-13,20H,2-5,8-11H2,1H3,(H,21,22)
• InChIKey: TUHNBDVKYFXFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-9-methoxy-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 极化性: 38.60706 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.896143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4092155
• LogD (pH = 7.4): -1.9654886
• Log P: -1.3265918
• 摩尔折射率: 103.0833 cm^3

Provided by Chembridge

• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.02