3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 362361
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCN(Cc2ncccc2C)CC1)C)O
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H27N5O2/c1-14-5-4-8-21-18(14)13-24-9-11-25(12-10-24)19(26)7-6-17-15(2)22-20(27)23-16(17)3/h4-5,8H,6-7,9-13H2,1-3H3,(H,22,23,27)
• InChIKey: MFBIZGIGTOKOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 4,6-dimethyl-5-(3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-3-oxopropyl)-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7875554
• LogD (pH = 7.4): 1.3444866
• Log P: 1.3592365
• 摩尔折射率: 104.3812 cm^3
• 极化性: 39.879986 Å^3
• 极化表面积: 82.45 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: 1
• Log P: -0.71
• LOG S: -1.3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5