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

• ChemBase编号: 389809
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1sc2c(c1C)cccc2)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-12-6-4-5-7-15(12)26-16(11)18(25)23-9-8-13-14(10-23)20-19(22(2)3)21-17(13)24/h4-7H,8-10H2,1-3H3,(H,20,21,24)
• InChIKey: XERUAEUDFZBGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.117553
• LogD (pH = 7.4): 2.1332178
• Log P: 2.143004
• 摩尔折射率: 103.04 cm^3
• 极化性: 39.053196 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2