4-ethyl-N,N-dimethyl-6-(4-{[1-(6-methylpyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 734238
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1c(nc(cc1N1CCC(NC(Cc2nc(ccc2)C)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NC(Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H34N6/c1-6-18-15-21(26-22(25-18)27(4)5)28-12-10-19(11-13-28)24-17(3)14-20-9-7-8-16(2)23-20/h7-9,15,17,19,24H,6,10-14H2,1-5H3
• InChIKey: ISTAGTAHLBQAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(6-methylpyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(6-methylpyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-(4-{[1-methyl-2-(6-methylpyridin-2-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5753226
• LogD (pH = 7.4): 0.54256225
• Log P: 3.3879614
• 摩尔折射率: 116.857 cm^3
• 极化性: 44.020355 Å^3
• 极化表面积: 57.18 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: 3.59
• LOG S: -2.75
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7