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

• ChemBase编号: 852293
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Nc1nc(NC(c2nccn2C)C2CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H23N7/c1-23-9-8-19-15(23)13(10-2-3-10)21-14-11-4-6-18-7-5-12(11)20-16(17)22-14/h8-10,13,18H,2-7H2,1H3,(H3,17,20,21,22)
• InChIKey: FSCCFKJOOAHUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[cyclopropyl(1-methyl-1H-imidazol-2-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: 16.618855
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3571572
• LogD (pH = 7.4): -1.4111573
• Log P: 0.77893233
• 摩尔折射率: 92.0892 cm^3
• 极化性: 33.632984 Å^3
• 极化表面积: 93.68 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: 3
• Log P: 0.31
• LOG S: -2.05
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 4