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

• ChemBase编号: 612701
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H17N5O2/c24-17-15-6-7-22(11-16(15)19-12-20-17)18(25)14-8-21-23(10-14)9-13-4-2-1-3-5-13/h1-5,8,10,12H,6-7,9,11H2,(H,19,20,24)
• InChIKey: UFJCFIYICIKYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1-benzylpyrazole-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-benzyl-1H-pyrazol-4-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): 0.46147704
• LogD (pH = 7.4): 0.4574011
• Log P: 0.46154618
• 摩尔折射率: 105.032 cm^3
• 极化性: 34.480694 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.77
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3