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

• ChemBase编号: 682226
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-10-14(2)24-18(23-13)12-22-20-16-8-9-21-11-17(16)25-19(26-20)15-6-4-3-5-7-15/h3-7,10,21H,8-9,11-12H2,1-2H3,(H,22,25,26)
• InChIKey: QLSGGTOFXLDVJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.794865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41322988
• LogD (pH = 7.4): 2.168719
• Log P: 2.968222
• 摩尔折射率: 114.6467 cm^3
• 极化性: 39.37142 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: 1.23
• LOG S: -1.77
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4