4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 735745
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H21N7O/c1-12-8-24-15(9-23-12)10-25-20-16-6-7-22-11-17(16)26-19(27-20)14-4-2-13(3-5-14)18(21)28/h2-5,8-9,22H,6-7,10-11H2,1H3,(H2,21,28)(H,25,26,27)
• InChIKey: VUJHJIPFKMKSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997829
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8610342
• LogD (pH = 7.4): -0.1056497
• Log P: 0.69189066
• 摩尔折射率: 118.1226 cm^3
• 极化性: 40.427807 Å^3
• 极化表面积: 118.71 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: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.67
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5