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

• ChemBase编号: 756116
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1c(nc(cc1N1CCC(NC(c2ccncc2)CC)CC1)CC)N(C)C
• Canonical SMILES: CCC(c1ccncc1)NC1CCN(CC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C21H32N6/c1-5-17-15-20(25-21(24-17)26(3)4)27-13-9-18(10-14-27)23-19(6-2)16-7-11-22-12-8-16/h7-8,11-12,15,18-19,23H,5-6,9-10,13-14H2,1-4H3
• InChIKey: DOTFTQZKUCWSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(pyridin-4-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(pyridin-4-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-{4-[(1-pyridin-4-ylpropyl)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): -1.4264401
• LogD (pH = 7.4): 0.86574864
• Log P: 3.460629
• 摩尔折射率: 112.6123 cm^3
• 极化性: 42.327873 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: -2.65
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7