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

• ChemBase编号: 629893
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H20N4O2S/c1-16(2)9-17(16,12-4-3-7-24-12)14(23)21-6-5-10-11(8-21)19-15(18)20-13(10)22/h3-4,7H,5-6,8-9H2,1-2H3,(H3,18,19,20,22)
• InChIKey: LHLYQOQUGLLEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1838772
• LogD (pH = 7.4): 1.1887994
• Log P: 1.1969205
• 摩尔折射率: 92.0436 cm^3
• 极化性: 34.822437 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 2