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

• ChemBase编号: 673238
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)N(C(C)C)C(C)C)CC2
• Canonical SMILES: CC(N(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)24(13(3)4)19(26)23-10-8-14-16(11-23)21-17(22-18(14)25)15-7-5-6-9-20-15/h5-7,9,12-13H,8,10-11H2,1-4H3,(H,21,22,25)
• InChIKey: MOTLAGAIJSCQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1857884
• LogD (pH = 7.4): 1.1675265
• Log P: 1.1866622
• 摩尔折射率: 100.2825 cm^3
• 极化性: 37.797092 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3