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

• ChemBase编号: 369131
• 分子式: C14H19N3S2
• 平均质量: 293.45076
• 单一同位素质量: 293.10203962
• SMILES: n1c(scc1CN(CC1CNCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1csc(n1)c1cccs1)CC1CNCC1
• InChI: InChI=1S/C14H19N3S2/c1-17(8-11-4-5-15-7-11)9-12-10-19-14(16-12)13-3-2-6-18-13/h2-3,6,10-11,15H,4-5,7-9H2,1H3
• InChIKey: BQHBWRVHWFQNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0539744
• LogD (pH = 7.4): -1.0507472
• Log P: 2.1581726
• 摩尔折射率: 91.553 cm^3
• 极化性: 32.263367 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.44
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5