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

• ChemBase编号: 660834
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(c2c(nc1NC1CC1)CCNCC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1nc(NC2CC2)nc2c1CCNCC2)CCc1c[nH]nc1
• InChI: InChI=1S/C17H25N7/c1-24(9-6-12-10-19-20-11-12)16-14-4-7-18-8-5-15(14)22-17(23-16)21-13-2-3-13/h10-11,13,18H,2-9H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: VALHJWOVDXATFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-methyl-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-methyl-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-methyl-N~4~-[2-(1H-pyrazol-4-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: 15.406181
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9103456
• LogD (pH = 7.4): -0.56211174
• Log P: 1.6034058
• 摩尔折射率: 98.6052 cm^3
• 极化性: 35.469772 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -0.98
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6