N-cyclohexyl-2-ethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 793529
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O/c1-2-18-21-12-15(13-22-18)19(24)23(17-9-4-3-5-10-17)14-16-8-6-7-11-20-16/h6-8,11-13,17H,2-5,9-10,14H2,1H3
• InChIKey: UGFWKEGCSZMYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-ethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-ethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-ethyl-N-(2-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7824488
• LogD (pH = 7.4): 2.7999961
• Log P: 2.8002248
• 摩尔折射率: 93.7931 cm^3
• 极化性: 35.835045 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.58
• LOG S: -1.61
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4