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

• ChemBase编号: 458330
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)nc[nH]c2=O)CC(C)C
• InChI: InChI=1S/C17H23N5O2/c1-4-22-15(8-12(20-22)7-11(2)3)17(24)21-6-5-13-14(9-21)18-10-19-16(13)23/h8,10-11H,4-7,9H2,1-3H3,(H,18,19,23)
• InChIKey: BNMZXDBTNZJKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-ethyl-3-isobutyl-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): 0.5772381
• LogD (pH = 7.4): 0.57322997
• Log P: 0.5773759
• 摩尔折射率: 103.4135 cm^3
• 极化性: 34.030087 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.86
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4