N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 570197
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H22N6/c1-11-8-12(2)22-18-16(11)17(20-10-21-18)19-9-15-13-6-4-3-5-7-14(13)23-24-15/h8,10H,3-7,9H2,1-2H3,(H,23,24)(H,19,20,21,22)
• InChIKey: VCVJEMOYGNWKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.366826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0052373
• LogD (pH = 7.4): 3.0153372
• Log P: 3.0154674
• 摩尔折射率: 98.2489 cm^3
• 极化性: 35.710705 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.08
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3