7-(cyclopentylmethyl)-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 675744
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: n1c(c2c(nc1N)CCN(CC2)CC1CCCC1)NCc1nccs1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1nccs1)CC1CCCC1
• InChI: InChI=1S/C18H26N6S/c19-18-22-15-6-9-24(12-13-3-1-2-4-13)8-5-14(15)17(23-18)21-11-16-20-7-10-25-16/h7,10,13H,1-6,8-9,11-12H2,(H3,19,21,22,23)
• InChIKey: SPTJBYSDDWEIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopentylmethyl)-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(cyclopentylmethyl)-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(cyclopentylmethyl)-N~4~-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.401585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3111072
• LogD (pH = 7.4): 0.40990132
• Log P: 2.392748
• 摩尔折射率: 104.1975 cm^3
• 极化性: 38.36093 Å^3
• 极化表面积: 79.96 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: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.97
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5