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

• ChemBase编号: 568014
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H22N4/c1-15-24-20-14-22-12-11-19(20)21(25-15)23-13-17-9-5-6-10-18(17)16-7-3-2-4-8-16/h2-10,22H,11-14H2,1H3,(H,23,24,25)
• InChIKey: YIMRORDBOLONLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.291212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4954041
• LogD (pH = 7.4): 3.2328362
• Log P: 3.8355286
• 摩尔折射率: 103.6382 cm^3
• 极化性: 40.14656 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.42
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4