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

• ChemBase编号: 739603
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C18H23N7/c1-11-8-12(2)22-16-15(11)17(20-9-19-16)23-13(3)18-24-21-10-25(18)14-6-4-5-7-14/h8-10,13-14H,4-7H2,1-3H3,(H,19,20,22,23)
• InChIKey: PKBFXXWIGUEXKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.103097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1006546
• LogD (pH = 7.4): 2.1101594
• Log P: 2.110282
• 摩尔折射率: 101.2708 cm^3
• 极化性: 36.757797 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: 1.8
• LOG S: -3.2
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4