N-cyclopropyl-2-methyl-4-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 687127
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(nc(nc1)C)c1ccccc1)C1CC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H25N5O/c1-14-20(15(2)26(4)25-14)13-27(18-10-11-18)22(28)19-12-23-16(3)24-21(19)17-8-6-5-7-9-17/h5-9,12,18H,10-11,13H2,1-4H3
• InChIKey: INRBIMZVWGAOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-4-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-4-phenyl-N-[(trimethylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-methyl-4-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7070098
• LogD (pH = 7.4): 2.7092128
• Log P: 2.7092412
• 摩尔折射率: 121.4511 cm^3
• 极化性: 42.418713 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5