[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl}){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 706904
• 分子式: C22H39N5OS
• 平均质量: 421.64296
• 单一同位素质量: 421.28753189
• SMILES: c1(ncc(CN(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)cn1)SC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H39N5OS/c1-4-27-9-5-6-21(27)18-26(17-20-14-23-22(29-3)24-15-20)16-19-7-10-25(11-8-19)12-13-28-2/h14-15,19,21H,4-13,16-18H2,1-3H3
• InChIKey: XLXKTFDKMIALIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl}){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl}){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-{[2-(methylthio)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.454046
• LogD (pH = 7.4): -1.2875257
• Log P: 2.579584
• 摩尔折射率: 125.2614 cm^3
• 极化性: 48.57988 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -0.06
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8