N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 437077
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nnc1)CNc1c2c(nc(cc2C)C)ncn1)C1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H23N7/c1-12-8-13(2)23-18-16(12)17(20-10-21-18)19-9-15-24-22-11-25(15)14-6-4-3-5-7-14/h8,10-11,14H,3-7,9H2,1-2H3,(H,19,20,21,23)
• InChIKey: JRFXUJAOCWYLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.56258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.976053
• LogD (pH = 7.4): 1.9859586
• Log P: 1.9860864
• 摩尔折射率: 101.3779 cm^3
• 极化性: 36.758038 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.01
• LOG S: -3.38
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4