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

• ChemBase编号: 521643
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1oc3c(c1)cccc3C)CC2)N(C)C
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N4O3/c1-11-5-4-6-12-9-15(26-16(11)12)18(25)23-8-7-13-14(10-23)20-19(22(2)3)21-17(13)24/h4-6,9H,7-8,10H2,1-3H3,(H,20,21,24)
• InChIKey: DCGNWJUQNCQDRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.187415
• LogD (pH = 7.4): 1.2038658
• Log P: 1.2136642
• 摩尔折射率: 98.6344 cm^3
• 极化性: 37.26558 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2