4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 691780
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: C1(c2nc(ncc2)NCc2nocc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCc1ccon1
• InChI: InChI=1S/C19H20ClN5O/c20-16-4-2-1-3-15(16)19(7-10-21-11-8-19)17-5-9-22-18(24-17)23-13-14-6-12-26-25-14/h1-6,9,12,21H,7-8,10-11,13H2,(H,22,23,24)
• InChIKey: BSIFVAOCJLWUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(3-isoxazolylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.92747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3133429
• LogD (pH = 7.4): 0.4913122
• Log P: 2.900601
• 摩尔折射率: 113.3128 cm^3
• 极化性: 38.490673 Å^3
• 极化表面积: 75.87 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: 2.0
• LOG S: -2.6
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5