2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 545744
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c3NCCCc3ccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H23N5O2/c1-23(2)19-21-15-11-24(10-8-13(15)17(25)22-19)18(26)14-7-3-5-12-6-4-9-20-16(12)14/h3,5,7,20H,4,6,8-11H2,1-2H3,(H,21,22,25)
• InChIKey: ZKUUWDPZSXIHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1984515
• LogD (pH = 7.4): 1.2185019
• Log P: 1.2283536
• 摩尔折射率: 102.979 cm^3
• 极化性: 36.987465 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2