5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 582518
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(ncc(CN2C(CCc3n(ccn3)C)CCCC2)cn1)N1CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H30N6/c1-24-13-9-21-19(24)8-7-18-6-2-3-12-26(18)16-17-14-22-20(23-15-17)25-10-4-5-11-25/h9,13-15,18H,2-8,10-12,16H2,1H3
• InChIKey: WCQMQMHWJRVGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-({2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}methyl)-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9615028
• LogD (pH = 7.4): 1.3441107
• Log P: 2.5224123
• 摩尔折射率: 106.2383 cm^3
• 极化性: 39.93381 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.95
• LOG S: -2.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6