N-(pyridin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 341239
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: c1(ncc(s1)CN(C1CC1)Cc1ccncc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C17H22N4S/c1-2-10-20(9-1)17-19-11-16(22-17)13-21(15-3-4-15)12-14-5-7-18-8-6-14/h5-8,11,15H,1-4,9-10,12-13H2
• InChIKey: BPCLSIVRNZNMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-(pyridin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• 别名: N-(pyridin-4-ylmethyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91384256
• LogD (pH = 7.4): 2.539349
• Log P: 2.8763313
• 摩尔折射率: 90.703 cm^3
• 极化性: 34.566452 Å^3
• 极化表面积: 32.26 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: 1.25
• LOG S: -0.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6