2-(dimethylamino)-7-[2-(2-methylphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 570557
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)Cc1c(C)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-12-6-4-5-7-13(12)10-16(23)22-9-8-14-15(11-22)19-18(21(2)3)20-17(14)24/h4-7H,8-11H2,1-3H3,(H,19,20,24)
• InChIKey: SJEAMTBALQNLJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0801469
• LogD (pH = 7.4): 1.1047752
• Log P: 1.1147051
• 摩尔折射率: 93.9672 cm^3
• 极化性: 34.935616 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3