2-{4-[4-(methylamino)pyrimidin-2-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 724321
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(nc(ccn1)NC)N1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1nccc(n1)NC
• InChI: InChI=1S/C19H34N6O/c1-15(2)23-9-5-16(6-10-23)25-12-11-24(14-17(25)7-13-26)19-21-8-4-18(20-3)22-19/h4,8,15-17,26H,5-7,9-14H2,1-3H3,(H,20,21,22)
• InChIKey: AQCHDIKLOIMLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(methylamino)pyrimidin-2-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[4-(methylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[4-(methylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8908234
• LogD (pH = 7.4): -1.2083889
• Log P: 0.98073447
• 摩尔折射率: 109.1007 cm^3
• 极化性: 40.65211 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 2.8
• LOG S: -3.23
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6