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

• ChemBase编号: 748825
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(ncc(s1)CN(C1CC1)Cc1ccncc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C17H22N4OS/c1-2-15(1)21(12-14-3-5-18-6-4-14)13-16-11-19-17(23-16)20-7-9-22-10-8-20/h3-6,11,15H,1-2,7-10,12-13H2
• InChIKey: BXRRQLYIEVZHCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29580134
• LogD (pH = 7.4): 1.9185542
• Log P: 2.2520335
• 摩尔折射率: 92.2365 cm^3
• 极化性: 35.2673 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: 0.48
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6