N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 371907
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2n(ccn2)CC)CC1)C)N1CCCC1
• Canonical SMILES: CCn1ccnc1CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H31N7/c1-3-25-13-8-21-19(25)15-22-17-6-11-26(12-7-17)18-14-16(2)23-20(24-18)27-9-4-5-10-27/h8,13-14,17,22H,3-7,9-12,15H2,1-2H3
• InChIKey: CCIYCZRBJQDYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1431215
• LogD (pH = 7.4): 0.8105564
• Log P: 1.9796461
• 摩尔折射率: 110.6676 cm^3
• 极化性: 41.069958 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.0
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6