3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 845459
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(=O)c2c(nc1)ccnc2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=c1n(cnc2c1cncc2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H17N5O/c1-15(2,3)13-6-10(18-19-13)8-20-9-17-12-4-5-16-7-11(12)14(20)21/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: RSZMZKYNYBEGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化性: 29.624306 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.904459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.305027
• LogD (pH = 7.4): 1.3059202
• Log P: 1.3059318
• 摩尔折射率: 81.9604 cm^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.04