N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 326714
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(=O)n2c(ncc1C(=O)NCCn1nc(cc1C)C)cccc2C
• Canonical SMILES: Cc1cc(n(n1)CCNC(=O)c1cnc2n(c1=O)c(C)ccc2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-9-13(3)21(20-11)8-7-18-16(23)14-10-19-15-6-4-5-12(2)22(15)17(14)24/h4-6,9-10H,7-8H2,1-3H3,(H,18,23)
• InChIKey: CEDNTPGDTDJBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.934127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30164897
• LogD (pH = 7.4): 0.3045903
• Log P: 0.30462795
• 摩尔折射率: 104.275 cm^3
• 极化性: 33.74383 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: 0.79
• LOG S: -2.25
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4