1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 469478
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)23-7-5-18(6-8-23)13-19(26)24-9-11-25(12-10-24)20-16(3)17(4)21-14-22-20/h14-15,18H,5-13H2,1-4H3
• InChIKey: GILIYOYXWOOAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 4-{4-[(1-isopropyl-4-piperidinyl)acetyl]-1-piperazinyl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8759106
• LogD (pH = 7.4): -0.015357229
• Log P: 1.9196526
• 摩尔折射率: 106.8872 cm^3
• 极化性: 40.261967 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4