N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 647125
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H27N5/c1-23-10-9-20-18(23)14-24(17-7-8-17)13-15-11-21-19(22-12-15)16-5-3-2-4-6-16/h9-12,16-17H,2-8,13-14H2,1H3
• InChIKey: PWTNGXQSORXVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(2-cyclohexylpyrimidin-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): 2.0581024
• LogD (pH = 7.4): 2.8389018
• Log P: 2.8702896
• 摩尔折射率: 96.0939 cm^3
• 极化性: 36.952732 Å^3
• 极化表面积: 46.84 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: 2.1
• LOG S: -2.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6