N,N,2-trimethyl-7-[1-(4-methylphenyl)cyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 612822
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-14-5-7-16(8-6-14)21(10-11-21)20(26)25-12-9-17-18(13-25)22-15(2)23-19(17)24(3)4/h5-8H,9-13H2,1-4H3
• InChIKey: BTFYFDBQIOSPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[1-(4-methylphenyl)cyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-[1-(4-methylphenyl)cyclopropanecarbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5870936
• LogD (pH = 7.4): 3.7785401
• Log P: 3.7816234
• 摩尔折射率: 104.7265 cm^3
• 极化性: 39.113678 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3