4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-5-propylpyrimidine

• ChemBase编号: 666852
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(N2CC(c3n(CC4CC4)ccn3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C20H29N5/c1-3-5-17-12-22-15(2)23-20(17)24-10-4-6-18(14-24)19-21-9-11-25(19)13-16-7-8-16/h9,11-12,16,18H,3-8,10,13-14H2,1-2H3
• InChIKey: WBOPXLLLTXFBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-methyl-5-propylpyrimidine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4850185
• LogD (pH = 7.4): 3.99545
• Log P: 4.1288958
• 摩尔折射率: 102.2084 cm^3
• 极化性: 38.251175 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6