3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase编号: 862226
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1n(c(c(c1C)CCn1c(=O)c2c(nc1)nccc2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCn1cnc2c(c1=O)cccn2)C
• InChI: InChI=1S/C16H19N5O/c1-4-21-12(3)13(11(2)19-21)7-9-20-10-18-15-14(16(20)22)6-5-8-17-15/h5-6,8,10H,4,7,9H2,1-3H3
• InChIKey: GBKIFURPSZHUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrido[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrido[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4515992
• LogD (pH = 7.4): 1.4539073
• Log P: 1.4539368
• 摩尔折射率: 98.7135 cm^3
• 极化性: 31.312347 Å^3
• 极化表面积: 63.38 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: 0
• Log P: 0.39
• LOG S: -1.7
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4