N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-5-ylmethyl)cyclopropanamine

• ChemBase编号: 763444
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: N(C1CC1)(Cc1scnc1)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(C1CC1)Cc1cncs1
• InChI: InChI=1S/C19H20N4S/c1-14-3-2-4-16(7-14)19-21-8-15(9-22-19)11-23(17-5-6-17)12-18-10-20-13-24-18/h2-4,7-10,13,17H,5-6,11-12H2,1H3
• InChIKey: BKVNOWUEPQDYRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4879887
• LogD (pH = 7.4): 3.6392076
• Log P: 3.719384
• 摩尔折射率: 108.5336 cm^3
• 极化性: 37.95431 Å^3
• 极化表面积: 41.91 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: 2.58
• LOG S: -2.85
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6