N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 593784
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Nc1nc(NCCc2nc(C)c3c(n2)CCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N7/c1-11-12-3-2-4-14(12)23-16(22-11)7-10-21-17-13-5-8-20-9-6-15(13)24-18(19)25-17/h20H,2-10H2,1H3,(H3,19,21,24,25)
• InChIKey: RRBTVSPZWMLXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.60047
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3433888
• LogD (pH = 7.4): -0.7183633
• Log P: 1.4710343
• 摩尔折射率: 101.1467 cm^3
• 极化性: 36.640995 Å^3
• 极化表面积: 101.64 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: 5
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.0
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4