4,6-dimethoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 438185
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H31N5O2/c1-14(22-11-9-21(2)10-12-22)15-5-7-23(8-6-15)18-19-16(24-3)13-17(20-18)25-4/h13-15H,5-12H2,1-4H3
• InChIKey: XNBBTRTYWWLCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethoxy-2-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.92735195
• LogD (pH = 7.4): 0.42753196
• Log P: 2.4612393
• 摩尔折射率: 101.3883 cm^3
• 极化性: 38.417294 Å^3
• 极化表面积: 53.96 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.2
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5