2-amino-N-(4-tert-butylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 600853
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O2/c1-18(2,3)11-4-6-12(7-5-11)20-17(25)23-9-8-13-14(10-23)21-16(19)22-15(13)24/h4-7H,8-10H2,1-3H3,(H,20,25)(H3,19,21,22,24)
• InChIKey: BIVQBRMHEBFYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(4-tert-butylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-amino-N-(4-tert-butylphenyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 2-amino-N-(4-tert-butylphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.080907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6627017
• LogD (pH = 7.4): 1.6719266
• Log P: 1.6801137
• 摩尔折射率: 97.9325 cm^3
• 极化性: 36.067005 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 2