4-(4-oxo-7-{[(propan-2-yl)carbamoyl]carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 860999
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C(=O)NC(C)C)CC2
• Canonical SMILES: CC(NC(=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C19H21N5O4/c1-10(2)21-18(27)19(28)24-8-7-13-14(9-24)22-16(23-17(13)26)12-5-3-11(4-6-12)15(20)25/h3-6,10H,7-9H2,1-2H3,(H2,20,25)(H,21,27)(H,22,23,26)
• InChIKey: IVASVNUSFSDCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-7-{[(propan-2-yl)carbamoyl]carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-{7-[(isopropylcarbamoyl)carbonyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{7-[(isopropylamino)(oxo)acetyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 8.9964695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6418622
• LogD (pH = 7.4): -0.6513461
• Log P: -0.6417374
• 摩尔折射率: 102.7661 cm^3
• 极化性: 37.98598 Å^3
• 极化表面积: 133.96 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: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.3
• 极化表面积: 138.25 Å^2
• 可自由旋转的化学键: 4