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

• ChemBase编号: 454470
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-14-4-2-8-22-17(14)11-23-19-16-6-9-26(12-18(16)24-13-25-19)20(27)15-5-3-7-21-10-15/h2-5,7-8,10,13H,6,9,11-12H2,1H3,(H,23,24,25)
• InChIKey: BDMWUIBIVWCOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-methylpyridin-2-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: 17.076378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.107651
• LogD (pH = 7.4): 1.1443417
• Log P: 1.1448185
• 摩尔折射率: 104.3192 cm^3
• 极化性: 38.298676 Å^3
• 极化表面积: 83.9 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: -0.02
• LOG S: -1.82
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4