N,2,6-trimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 582691
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)CN(C(=O)c1nc(nc(c1)C)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C19H21N5O/c1-13-6-5-7-17(8-13)24-12-16(10-20-24)11-23(4)19(25)18-9-14(2)21-15(3)22-18/h5-10,12H,11H2,1-4H3
• InChIKey: YNCCGAHWBFFDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrimidine-4-carboxamide
• 别名: N,2,6-trimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6112251
• LogD (pH = 7.4): 2.611359
• Log P: 2.6113608
• 摩尔折射率: 98.4535 cm^3
• 极化性: 37.021004 Å^3
• 极化表面积: 63.91 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: 2.29
• LOG S: -3.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4