methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 588404
• 分子式: C18H27N3S2
• 平均质量: 349.55708
• 单一同位素质量: 349.16463988
• SMILES: n1c(scc1CN(Cc1scc(c1)CN1CCCC1)C)C(C)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H27N3S2/c1-14(2)18-19-16(13-23-18)10-20(3)11-17-8-15(12-22-17)9-21-6-4-5-7-21/h8,12-14H,4-7,9-11H2,1-3H3
• InChIKey: KONBMQBDWIPSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 极化性: 38.837093 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10040636
• LogD (pH = 7.4): 2.5617716
• Log P: 4.006043
• 摩尔折射率: 100.5152 cm^3

Provided by Chembridge

• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.52