5-({4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-methyl-1H-imidazole

• ChemBase编号: 735158
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(ncn1)CCN(Cc1n(cnc1)C)CC2)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1ncnc2c1CCN(CC2)Cc1cncn1C
• InChI: InChI=1S/C19H28N6O/c1-23-14-20-9-16(23)11-24-6-4-17-18(5-7-24)21-13-22-19(17)25-8-3-15(10-25)12-26-2/h9,13-15H,3-8,10-12H2,1-2H3
• InChIKey: VYEYPNNMQSOHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-methyl-1H-imidazole
• IUPAC传统名: 5-({4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-methylimidazole
• 别名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-[(1-methyl-1H-imidazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9154783
• LogD (pH = 7.4): 0.1587709
• Log P: 0.8204619
• 摩尔折射率: 104.4292 cm^3
• 极化性: 38.70782 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.64
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5