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

• ChemBase编号: 653484
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(ncc(s1)CN(Cc1cc(CN(C)C)ccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C19H28N4S/c1-21(2)13-16-7-6-8-17(11-16)14-22(3)15-18-12-20-19(24-18)23-9-4-5-10-23/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3
• InChIKey: CPFHDUQCCLMWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: ({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-{3-[(dimethylamino)methyl]phenyl}-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7759701
• LogD (pH = 7.4): 1.563412
• Log P: 3.569836
• 摩尔折射率: 104.1914 cm^3
• 极化性: 39.566624 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.52
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7