4-(2-phenylmorpholin-4-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 382567
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(N2CC(OCC2)c2ccccc2)cc(nc1N)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C18H23N5O/c19-18-20-16(22-8-4-5-9-22)12-17(21-18)23-10-11-24-15(13-23)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H2,19,20,21)
• InChIKey: PQKADYIXMOBLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylmorpholin-4-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2-phenylmorpholin-4-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-phenylmorpholin-4-yl)-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0209765
• LogD (pH = 7.4): 3.175599
• Log P: 3.2761354
• 摩尔折射率: 97.7512 cm^3
• 极化性: 35.505165 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.42
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3