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

• ChemBase编号: 525325
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2cncnc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1cncnc1)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N6O/c1-17(2,3)15-11-23(21-20-15)10-13-5-4-6-22(9-13)16(24)14-7-18-12-19-8-14/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: JCYFMMOZYIJJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 5-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidine
• 别名: 5-({3-[(4-tert-butyl-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): 1.6376535
• LogD (pH = 7.4): 1.6376586
• Log P: 1.6376586
• 摩尔折射率: 103.3886 cm^3
• 极化性: 34.532375 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.0
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 8