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

• ChemBase编号: 738732
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)c(c(ncn1)C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc(c1C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)23-8-5-18(6-9-23)25-11-10-24(13-19(25)7-12-26)20-16(3)17(4)21-14-22-20/h14-15,18-19,26H,5-13H2,1-4H3
• InChIKey: WCPVOJYAKFZWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5,6-dimethyl-4-pyrimidinyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2317607
• LogD (pH = 7.4): -0.70834947
• Log P: 1.4739618
• 摩尔折射率: 108.5936 cm^3
• 极化性: 41.19982 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.42
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5