4-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 355125
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2nc(nc(c2)C)C)CCC1)C1CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C18H24N6O/c1-12-8-16(20-13(2)19-12)18(25)23-7-3-4-14(9-23)10-24-11-17(21-22-24)15-5-6-15/h8,11,14-15H,3-7,9-10H2,1-2H3
• InChIKey: ZBSCMPNHRHLERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4482198
• LogD (pH = 7.4): 1.4483268
• Log P: 1.4483283
• 摩尔折射率: 105.9293 cm^3
• 极化性: 35.501423 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: 0.71
• LOG S: -2.29
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4