(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 712791
• 分子式: C13H21ClN4S
• 平均质量: 300.85064
• 单一同位素质量: 300.11754537
• SMILES: n1c(sc(c1Cl)CN1CC(CC1)CN)N1CCCC1
• Canonical SMILES: NCC1CCN(C1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C13H21ClN4S/c14-12-11(9-17-6-3-10(7-15)8-17)19-13(16-12)18-4-1-2-5-18/h10H,1-9,15H2
• InChIKey: PXIQSGDGQYTMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3693113
• LogD (pH = 7.4): -0.6960986
• Log P: 1.9969546
• 摩尔折射率: 82.4022 cm^3
• 极化性: 31.214888 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.85
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4