1-{4-[(propan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 582694
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(C)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)19-17-14-6-8-22(12(3)23)10-15(14)20-16(21-17)13-5-4-7-18-9-13/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,19,20,21)
• InChIKey: KRILUKSJSJJLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(propan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-[4-(isopropylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-isopropyl-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.552387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5202438
• LogD (pH = 7.4): 1.5433155
• Log P: 1.5436171
• 摩尔折射率: 101.2525 cm^3
• 极化性: 34.260536 Å^3
• 极化表面积: 71.01 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: 0.89
• LOG S: -2.23
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3