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

• ChemBase编号: 564046
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-13-9-22-15(10-21-13)11-23-19-16-7-8-20-12-17(16)24-18(25-19)14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11-12H2,1H3,(H,23,24,25)
• InChIKey: HVYDESLFMIOERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.781662
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64115113
• LogD (pH = 7.4): 1.1143613
• Log P: 1.9142181
• 摩尔折射率: 109.0442 cm^3
• 极化性: 37.603485 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 0.38
• LOG S: -0.94
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4