ethyl 4-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 782409
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(cc(ncn1)N(CC)C)N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ncnc(c1)N(CC)C
• InChI: InChI=1S/C19H32N6O2/c1-4-22(3)17-14-18(21-15-20-17)24-12-10-23(11-13-24)16-6-8-25(9-7-16)19(26)27-5-2/h14-16H,4-13H2,1-3H3
• InChIKey: NIUVNHBKGORZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0636712
• LogD (pH = 7.4): 1.3947577
• Log P: 1.8884653
• 摩尔折射率: 109.0997 cm^3
• 极化性: 40.419895 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.64
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6