1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 732448
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H32N4O/c1-16(24-14-19-9-8-10-20(13-19)18(3)28)22-15-25-23(26-17(22)2)27(4)21-11-6-5-7-12-21/h8-10,13,15-16,21,24H,5-7,11-12,14H2,1-4H3
• InChIKey: ZJYTWNRBIXYGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3493385
• LogD (pH = 7.4): 3.0650647
• Log P: 4.0242505
• 摩尔折射率: 115.3848 cm^3
• 极化性: 43.98716 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.35
• LOG S: -5.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7