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

• ChemBase编号: 746215
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2n(cnn2)CCC)CC1
• Canonical SMILES: CCCn1cnnc1CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H22N8O/c1-2-7-27-13-24-25-17(27)10-21-18-15-5-8-26(11-16(15)22-12-23-18)19(28)14-4-3-6-20-9-14/h3-4,6,9,12-13H,2,5,7-8,10-11H2,1H3,(H,21,22,23)
• InChIKey: RGOKCSGCFORYSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.193512
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16082367
• LogD (pH = 7.4): -0.13548104
• Log P: -0.13515107
• 摩尔折射率: 108.6244 cm^3
• 极化性: 38.84486 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.77
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6