5-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine

• ChemBase编号: 538773
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)CC)CC1)C1CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C18H24N6O/c1-2-17-19-9-15(10-20-17)18(25)23-7-5-13(6-8-23)11-24-12-16(21-22-24)14-3-4-14/h9-10,12-14H,2-8,11H2,1H3
• InChIKey: WPSFAPHPYXXSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4641235
• LogD (pH = 7.4): 1.4641393
• Log P: 1.4641396
• 摩尔折射率: 106.4355 cm^3
• 极化性: 35.49524 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: 0.25
• LOG S: -3.21
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5