N4-methyl-N4-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 860826
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H24N6S/c1-10(2)15-19-11(9-23-15)8-22(3)14-12-4-6-18-7-5-13(12)20-16(17)21-14/h9-10,18H,4-8H2,1-3H3,(H2,17,20,21)
• InChIKey: KEBZPTSPHYTHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-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: 17.574007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2644893
• LogD (pH = 7.4): 0.17934819
• Log P: 2.3501434
• 摩尔折射率: 95.7865 cm^3
• 极化性: 35.32524 Å^3
• 极化表面积: 79.96 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: 2
• Log P: 1.93
• LOG S: -2.27
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4