N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 642255
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCC1=CCCCC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccccc1C)CCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O/c1-17-8-6-7-11-19(17)16-26(13-12-18-9-4-3-5-10-18)21(27)20-14-24-22(23-2)25-15-20/h6-9,11,14-15H,3-5,10,12-13,16H2,1-2H3,(H,23,24,25)
• InChIKey: IMPDLFPBDIKOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-2-(methylamino)-N-(2-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.814474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8124118
• LogD (pH = 7.4): 3.812504
• Log P: 3.8125052
• 摩尔折射率: 112.6607 cm^3
• 极化性: 41.31877 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7