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

• ChemBase编号: 630158
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1c(nc(cc1N1CCC(N(CC2OCCCC2)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H35N5O/c1-5-16-14-19(22-20(21-16)23(2)3)25-11-9-17(10-12-25)24(4)15-18-8-6-7-13-26-18/h14,17-18H,5-13,15H2,1-4H3
• InChIKey: SFZCHRMMWMHEGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8013138
• LogD (pH = 7.4): 0.84883976
• Log P: 3.2609365
• 摩尔折射率: 109.3642 cm^3
• 极化性: 40.960052 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.65
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6