5-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase编号: 847942
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c23-22-24-14-19(20(25-22)17-9-5-2-6-10-17)21(27)26-11-12-28-18(15-26)13-16-7-3-1-4-8-16/h2,5-6,9-10,14,16,18H,1,3-4,7-8,11-13,15H2,(H2,23,24,25)
• InChIKey: WXYBNVDIDIBXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-4-phenylpyrimidin-2-amine
• 别名: 5-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-4-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.8032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.551601
• LogD (pH = 7.4): 3.552813
• Log P: 3.5528286
• 摩尔折射率: 110.1724 cm^3
• 极化性: 42.960266 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.26
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4