4-ethyl-N,N-dimethyl-6-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 840486
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1cnccc1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCc1cccnc1
• InChI: InChI=1S/C20H30N6/c1-4-17-14-19(24-20(23-17)25(2)3)26-12-8-18(9-13-26)22-11-7-16-6-5-10-21-15-16/h5-6,10,14-15,18,22H,4,7-9,11-13H2,1-3H3
• InChIKey: ODZLMRDTPWILPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-{4-[(2-pyridin-3-ylethyl)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): -2.1070883
• LogD (pH = 7.4): -0.07178983
• Log P: 2.8101928
• 摩尔折射率: 108.4245 cm^3
• 极化性: 40.41037 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: 2.79
• LOG S: -1.86
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7