dimethyl({[4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine

• ChemBase编号: 663566
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(ncc(s1)CN1C(c2ccc(CN(C)C)cc2)CCC1)N1CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C21H30N4S/c1-23(2)15-17-7-9-18(10-8-17)20-6-5-13-25(20)16-19-14-22-21(26-19)24-11-3-4-12-24/h7-10,14,20H,3-6,11-13,15-16H2,1-2H3
• InChIKey: SESYBILGWRBVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-(4-{1-[(2-pyrrolidin-1-yl-1,3-thiazol-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): -1.8428035
• LogD (pH = 7.4): 1.5477098
• Log P: 4.0354004
• 摩尔折射率: 111.4026 cm^3
• 极化性: 42.521137 Å^3
• 极化表面积: 22.61 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: 1.91
• LOG S: -2.52
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6