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

• ChemBase编号: 711218
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H24N6O3/c1-9(24-11(3)16(12(4)25)10(2)22-24)7-15(26)23-6-5-13-14(8-23)20-18(19)21-17(13)27/h9H,5-8H2,1-4H3,(H3,19,20,21,27)
• InChIKey: YQECNXSJHOLMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoyl]-2-amino-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-amino-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1416492
• LogD (pH = 7.4): -1.1361681
• Log P: -1.12804
• 摩尔折射率: 111.7993 cm^3
• 极化性: 37.3228 Å^3
• 极化表面积: 122.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.66
• 极化表面积: 126.97 Å^2
• 可自由旋转的化学键: 4