[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 784456
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(ncc1)CCCN(Cc1cnc(nc1)C1CCCCC1)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)C1CCCCC1)CCCc1nccn1C
• InChI: InChI=1S/C19H29N5/c1-23(11-6-9-18-20-10-12-24(18)2)15-16-13-21-19(22-14-16)17-7-4-3-5-8-17/h10,12-14,17H,3-9,11,15H2,1-2H3
• InChIKey: QFLFEFOUSGKJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77699554
• LogD (pH = 7.4): 1.7042212
• Log P: 2.8995855
• 摩尔折射率: 98.3371 cm^3
• 极化性: 37.608044 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7