N-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 513219
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H23N5S/c1-24-10-9-21-19(24)14-25(18-7-8-18)13-17-11-22-20(23-12-17)26-15-16-5-3-2-4-6-16/h2-6,9-12,18H,7-8,13-15H2,1H3
• InChIKey: NBMBJCZIPBQQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5192564
• LogD (pH = 7.4): 3.257677
• Log P: 3.2872407
• 摩尔折射率: 107.634 cm^3
• 极化性: 41.227036 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8