2-amino-7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 375754
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1sc3c(c1)CCCCC3)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H20N4O2S/c18-17-19-12-9-21(7-6-11(12)15(22)20-17)16(23)14-8-10-4-2-1-3-5-13(10)24-14/h8H,1-7,9H2,(H3,18,19,20,22)
• InChIKey: NRGAYJQRWFZBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.011506
• LogD (pH = 7.4): 2.0155683
• Log P: 2.0236764
• 摩尔折射率: 93.7165 cm^3
• 极化性: 34.47309 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 1