N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 524747
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: c1(ncnn1C)C(Nc1c2c(ncn1)CNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C15H23N7/c1-10(2)6-12(15-19-9-20-22(15)3)21-14-11-4-5-16-7-13(11)17-8-18-14/h8-10,12,16H,4-7H2,1-3H3,(H,17,18,21)
• InChIKey: UYYYXQFVXDWANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.207733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1268324
• LogD (pH = 7.4): 0.5891732
• Log P: 1.1585348
• 摩尔折射率: 99.4496 cm^3
• 极化性: 32.410496 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.7
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5