6-ethyl-5-methyl-N4-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 793163
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c(c(nc1N)CC)C)NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-3-17-14(2)18(24-20(21)23-17)22-13-15-7-9-16(10-8-15)19(26)25-11-5-4-6-12-25/h7-10H,3-6,11-13H2,1-2H3,(H3,21,22,23,24)
• InChIKey: VGJFQPQTAYRNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[4-(piperidin-1-ylcarbonyl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.800875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4333326
• LogD (pH = 7.4): 2.7183084
• Log P: 3.1849902
• 摩尔折射率: 107.762 cm^3
• 极化性: 38.924717 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.0
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5