methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate

• ChemBase编号: 598992
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(N2CCC(C(=O)OC)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCC(CC1)C(=O)OC)C
• InChI: InChI=1S/C14H22N4O2/c1-4-17(2)12-5-8-15-14(16-12)18-9-6-11(7-10-18)13(19)20-3/h5,8,11H,4,6-7,9-10H2,1-3H3
• InChIKey: WYFHHWHXSKDDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate
• 别名: methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9367574
• LogD (pH = 7.4): 1.986796
• Log P: 2.1148794
• 摩尔折射率: 79.7386 cm^3
• 极化性: 29.287254 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5