N-cyclohexyl-N,4-dimethyl-5-(1-{[(4-methyl-1H-imidazol-2-yl)methyl]amino}ethyl)pyrimidin-2-amine

• ChemBase编号: 713621
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(c(cn1)C(NCc1nc(c[nH]1)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: Cc1c[nH]c(n1)CNC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H30N6/c1-13-10-21-18(23-13)12-20-14(2)17-11-22-19(24-15(17)3)25(4)16-8-6-5-7-9-16/h10-11,14,16,20H,5-9,12H2,1-4H3,(H,21,23)
• InChIKey: RNZKGMJPQBSBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N,4-dimethyl-5-(1-{[(4-methyl-1H-imidazol-2-yl)methyl]amino}ethyl)pyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-N,4-dimethyl-5-(1-{[(4-methyl-1H-imidazol-2-yl)methyl]amino}ethyl)pyrimidin-2-amine
• 别名: N-cyclohexyl-N,4-dimethyl-5-(1-{[(4-methyl-1H-imidazol-2-yl)methyl]amino}ethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.015277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.063662
• LogD (pH = 7.4): 2.404462
• Log P: 2.5526695
• 摩尔折射率: 101.8553 cm^3
• 极化性: 38.823616 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.01
• LOG S: -4.68
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6