2-ethyl-5-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine

• ChemBase编号: 441441
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)CC(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cn1nnc(c1)CC(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-18-20-9-16(10-21-18)19(26)24-7-5-6-15(11-24)12-25-13-17(22-23-25)8-14(2)3/h9-10,13-15H,4-8,11-12H2,1-3H3
• InChIKey: ICBYXFYNHNLVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine
• 别名: 2-ethyl-5-({3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1713831
• LogD (pH = 7.4): 2.1713998
• Log P: 2.1713998
• 摩尔折射率: 112.714 cm^3
• 极化性: 38.13083 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 10