7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 483181
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H21N3O2S/c1-11-19-13-9-21(7-6-12(13)15(22)20-11)16(23)18(10-17(18,2)3)14-5-4-8-24-14/h4-5,8H,6-7,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: GMDNXCIUUWKIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4732192
• LogD (pH = 7.4): 1.4675527
• Log P: 1.4732994
• 摩尔折射率: 93.2448 cm^3
• 极化性: 35.504612 Å^3
• 极化表面积: 61.77 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: 2.4
• LOG S: -3.75
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2