4-oxo-N-[2-(propan-2-yl)phenyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 469822
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)Nc1c(C(C)C)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)Nc1ccccc1C(C)C
• InChI: InChI=1S/C22H23N5O2/c1-14(2)16-5-3-4-6-18(16)25-22(29)27-12-9-17-19(13-27)24-20(26-21(17)28)15-7-10-23-11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,25,29)(H,24,26,28)
• InChIKey: KTCMKYULNYZXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[2-(propan-2-yl)phenyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(2-isopropylphenyl)-4-oxo-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-(2-isopropylphenyl)-4-oxo-2-pyridin-4-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.288019
• LogD (pH = 7.4): 2.2832284
• Log P: 2.2929473
• 摩尔折射率: 113.1722 cm^3
• 极化性: 41.76161 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.35
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3