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

• ChemBase编号: 675611
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)C(C)C)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)18-21-9-16(10-22-18)19(27)25-8-6-7-15(11-25)12-26-13-17(23-24-26)20(3,4)5/h9-10,13-15H,6-8,11-12H2,1-5H3
• InChIKey: XMIYABWFAYSPRK-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}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-isopropylpyrimidine
• 别名: 5-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1064556
• LogD (pH = 7.4): 3.106467
• Log P: 3.1064672
• 摩尔折射率: 117.2144 cm^3
• 极化性: 39.96735 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 11