N2-cyclopropyl-7-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 463892
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: n1c(nc2c(c1NCc1nc(sc1)C)CCN(CC2)C)NC1CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1csc(n1)C)NC1CC1
• InChI: InChI=1S/C17H24N6S/c1-11-19-13(10-24-11)9-18-16-14-5-7-23(2)8-6-15(14)21-17(22-16)20-12-3-4-12/h10,12H,3-9H2,1-2H3,(H2,18,20,21,22)
• InChIKey: FVRPQDITRJDBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-7-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-7-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-7-methyl-N~4~-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.074257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2388926
• LogD (pH = 7.4): 0.7642737
• Log P: 1.6216723
• 摩尔折射率: 100.3496 cm^3
• 极化性: 36.44004 Å^3
• 极化表面积: 65.97 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: 0.82
• LOG S: -1.4
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5