7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 435759
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCc3c(C1)nc[nH]c3=O)c(n2C)C
• InChI: InChI=1S/C18H18N4O3/c1-10-16(13-7-11(23)3-4-15(13)21(10)2)18(25)22-6-5-12-14(8-22)19-9-20-17(12)24/h3-4,7,9,23H,5-6,8H2,1-2H3,(H,19,20,24)
• InChIKey: QDBGFCNLSCTPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.12612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5275378
• LogD (pH = 7.4): 0.5200844
• Log P: 0.5276471
• 摩尔折射率: 94.6298 cm^3
• 极化性: 35.631294 Å^3
• 极化表面积: 86.93 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.26
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 1