2-[4-(6-methoxypyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 634432
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2cc(ncn2)OC)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1ncnc(c1)OC
• InChI: InChI=1S/C18H25N5O2/c1-14-4-3-5-15(21-14)11-22-7-8-23(12-16(22)6-9-24)17-10-18(25-2)20-13-19-17/h3-5,10,13,16,24H,6-9,11-12H2,1-2H3
• InChIKey: MDGAYMIZXNFCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6-methoxypyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(6-methoxy-4-pyrimidinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19581258
• LogD (pH = 7.4): 1.1418731
• Log P: 1.1854103
• 摩尔折射率: 97.6441 cm^3
• 极化性: 36.96707 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.04
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6