N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 851027
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1nc(N(Cc2cccc3c2ccnc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H23N5/c1-14-23-19-8-11-21-9-7-18(19)20(24-14)25(2)13-16-5-3-4-15-12-22-10-6-17(15)16/h3-6,10,12,21H,7-9,11,13H2,1-2H3
• InChIKey: BWTXFFRPTNVFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6879145
• LogD (pH = 7.4): 0.65512496
• Log P: 2.782249
• 摩尔折射率: 101.7295 cm^3
• 极化性: 39.369312 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.67
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3