7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 788516
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H19N5O2/c1-9(2)11-6-13(19(3)18-11)15(22)20-5-4-10-12(7-20)16-8-17-14(10)21/h6,8-9H,4-5,7H2,1-3H3,(H,16,17,21)
• InChIKey: SYFRJZKBBLDVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.031830743
• LogD (pH = 7.4): 0.027820544
• Log P: 0.031966474
• 摩尔折射率: 94.0898 cm^3
• 极化性: 30.36517 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.75
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2