3-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 731966
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(ncc(c1C)C(NCc1cc(O)ccc1)C)c1ccncc1
• Canonical SMILES: Oc1cccc(c1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H20N4O/c1-13(21-11-15-4-3-5-17(24)10-15)18-12-22-19(23-14(18)2)16-6-8-20-9-7-16/h3-10,12-13,21,24H,11H2,1-2H3
• InChIKey: KCDLFZOCRDYIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 3-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]phenol
• 别名: 3-[({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.445782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2122143
• LogD (pH = 7.4): 1.9639591
• Log P: 2.5495975
• 摩尔折射率: 104.8283 cm^3
• 极化性: 36.94603 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 1.02
• LOG S: -3.47
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5