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

• ChemBase编号: 735225
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(c2c(nc1C1CC1)CCNCC2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)C1CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H25N5/c1-27(14-17-4-2-3-16-13-24-11-7-18(16)17)22-19-8-10-23-12-9-20(19)25-21(26-22)15-5-6-15/h2-4,7,11,13,15,23H,5-6,8-10,12,14H2,1H3
• InChIKey: DBYICLADQICMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(isoquinolin-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-(isoquinolin-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-(isoquinolin-5-ylmethyl)-N-methyl-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): 0.07297479
• LogD (pH = 7.4): 1.3779957
• Log P: 3.497446
• 摩尔折射率: 109.1287 cm^3
• 极化性: 42.321815 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.9
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4