2-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 329965
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1nc(NC(c2ccccc2n2cccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-14(16-6-3-4-7-19(16)26-13-5-10-22-26)23-20-17-8-11-21-12-9-18(17)24-15(2)25-20/h3-7,10,13-14,21H,8-9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: ZTVOTLKZITUKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.832523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59656215
• LogD (pH = 7.4): 0.6446256
• Log P: 2.774152
• 摩尔折射率: 105.9819 cm^3
• 极化性: 39.808243 Å^3
• 极化表面积: 67.66 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: 2.19
• LOG S: -2.6
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4