N-cyclohexyl-5-(1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 513246
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: c1(c(n(nc1C)CC)C)CNC(c1c(nc(nc1)N(C1CCCCC1)C)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(c1cnc(nc1C)N(C1CCCCC1)C)C)C
• InChI: InChI=1S/C22H36N6/c1-7-28-18(5)21(17(4)26-28)14-23-15(2)20-13-24-22(25-16(20)3)27(6)19-11-9-8-10-12-19/h13,15,19,23H,7-12,14H2,1-6H3
• InChIKey: XAOIFSIZTPDYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-5-(1-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• 别名: N-cyclohexyl-5-(1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9958824
• LogD (pH = 7.4): 2.726158
• Log P: 3.5822024
• 摩尔折射率: 128.3752 cm^3
• 极化性: 44.17936 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.0
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6