methyl 4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}piperazine-1-carboxylate

• ChemBase编号: 646000
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(nc(cc1N1CCC(N2CCN(C(=O)OC)CC2)CC1)CC)N(C)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-5-15-14-17(21-18(20-15)22(2)3)24-8-6-16(7-9-24)23-10-12-25(13-11-23)19(26)27-4/h14,16H,5-13H2,1-4H3
• InChIKey: JIMXCVSVDTVWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}piperazine-1-carboxylate
• 别名: methyl 4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3260673
• LogD (pH = 7.4): 1.4781369
• Log P: 2.091084
• 摩尔折射率: 108.4534 cm^3
• 极化性: 40.347313 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.99
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5