2-[1-(cyclopropylmethyl)-4-(2-ethylpyrimidine-5-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 392824
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C17H26N4O2/c1-2-16-18-9-14(10-19-16)17(23)21-7-6-20(11-13-3-4-13)15(12-21)5-8-22/h9-10,13,15,22H,2-8,11-12H2,1H3
• InChIKey: IMNUQDVHPSSRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-(2-ethylpyrimidine-5-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-(2-ethylpyrimidine-5-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclopropylmethyl)-4-[(2-ethyl-5-pyrimidinyl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5485824
• LogD (pH = 7.4): 0.10430056
• Log P: 0.4751611
• 摩尔折射率: 89.6654 cm^3
• 极化性: 34.099308 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6