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

• ChemBase编号: 369245
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nc(nc2c1CCNC2)C)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: Cc1nc(NCCc2nccc(n2)c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H22N6/c1-14-24-18-13-21-10-7-16(18)20(25-14)23-12-9-19-22-11-8-17(26-19)15-5-3-2-4-6-15/h2-6,8,11,21H,7,9-10,12-13H2,1H3,(H,23,24,25)
• InChIKey: WQMCWVADKDCPEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6163271
• LogD (pH = 7.4): 2.3545463
• Log P: 2.9582744
• 摩尔折射率: 104.1406 cm^3
• 极化性: 40.064976 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.13
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5