N4-(isoquinolin-5-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 626174
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Nc1nc(N(Cc2cccc3c2ccnc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6/c1-25(12-14-4-2-3-13-11-22-9-5-15(13)14)18-16-6-8-21-10-7-17(16)23-19(20)24-18/h2-5,9,11,21H,6-8,10,12H2,1H3,(H2,20,23,24)
• InChIKey: XPRDLWSIFSHKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(isoquinolin-5-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(isoquinolin-5-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(isoquinolin-5-ylmethyl)-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.57612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7174367
• LogD (pH = 7.4): -0.15797992
• Log P: 2.0150964
• 摩尔折射率: 101.7515 cm^3
• 极化性: 38.724907 Å^3
• 极化表面积: 79.96 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: 2
• Log P: 1.91
• LOG S: -2.26
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3