dimethyl({[4-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine

• ChemBase编号: 382655
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C22H26N4S/c1-25(2)15-17-7-9-19(10-8-17)20-5-3-11-26(20)16-18-13-23-22(24-14-18)21-6-4-12-27-21/h4,6-10,12-14,20H,3,5,11,15-16H2,1-2H3
• InChIKey: MRQWPEJVKALUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[4-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-[4-(1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9476255
• LogD (pH = 7.4): 1.517951
• Log P: 4.0632796
• 摩尔折射率: 123.9325 cm^3
• 极化性: 44.1594 Å^3
• 极化表面积: 32.26 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: 3.08
• LOG S: -3.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6