3-[4-(methylamino)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 625465
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C18H24N4O/c1-19-17-7-9-21-18(22-17)14-10-13(11-16(23)12-14)5-6-15-4-2-3-8-20-15/h7,9-12,15,20,23H,2-6,8H2,1H3,(H,19,21,22)
• InChIKey: KSLRVGMYHWAEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(methylamino)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[4-(methylamino)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[4-(methylamino)pyrimidin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.40371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27620775
• LogD (pH = 7.4): 0.68211555
• Log P: 2.37406
• 摩尔折射率: 105.0378 cm^3
• 极化性: 36.01576 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -2.08
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5