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

• ChemBase编号: 452947
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: c1(NC(c2c(C)cccc2)c2ccccc2)c2c(ncn1)CNCC2
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C21H22N4/c1-15-7-5-6-10-17(15)20(16-8-3-2-4-9-16)25-21-18-11-12-22-13-19(18)23-14-24-21/h2-10,14,20,22H,11-13H2,1H3,(H,23,24,25)
• InChIKey: OUPJOHKULSBRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.532965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5339112
• LogD (pH = 7.4): 3.2498012
• Log P: 3.818815
• 摩尔折射率: 103.2016 cm^3
• 极化性: 38.739395 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: 3.21
• LOG S: -3.34
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4