N-[1-(2,4-dimethylphenyl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 658154
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(nc2c1CCNC2)C)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)Nc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H26N4/c1-5-17(15-7-6-12(2)10-13(15)3)23-19-16-8-9-20-11-18(16)21-14(4)22-19/h6-7,10,17,20H,5,8-9,11H2,1-4H3,(H,21,22,23)
• InChIKey: QHYVOPOURXGAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(2,4-dimethylphenyl)propyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.446806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.742862
• LogD (pH = 7.4): 3.4799364
• Log P: 4.0818915
• 摩尔折射率: 97.5272 cm^3
• 极化性: 36.34226 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: 3.35
• LOG S: -3.32
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4