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

• ChemBase编号: 687044
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1sc(cc1)C1NCCC1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-22(2)18-20-13-10-23(9-7-11(13)16(24)21-18)17(25)15-6-5-14(26-15)12-4-3-8-19-12/h5-6,12,19H,3-4,7-10H2,1-2H3,(H,20,21,24)
• InChIKey: HVAUDVXQWVEMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.870739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4822888
• LogD (pH = 7.4): -1.2563223
• Log P: -0.0573632
• 摩尔折射率: 102.0078 cm^3
• 极化性: 37.991356 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 0.18
• LOG S: -3.39
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3