N4-[(5-methylpyrazin-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 542899
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C13H17N7/c1-8-4-17-9(5-16-8)6-18-12-10-2-3-15-7-11(10)19-13(14)20-12/h4-5,15H,2-3,6-7H2,1H3,(H3,14,18,19,20)
• InChIKey: YCFKOKVVDLWYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-methylpyrazin-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-methylpyrazin-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.265387
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1946037
• LogD (pH = 7.4): -1.4669503
• Log P: -0.85148925
• 摩尔折射率: 78.2795 cm^3
• 极化性: 28.473373 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -0.92
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3