4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1-methoxypropan-2-yl)pyrimidin-2-amine

• ChemBase编号: 416252
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: C1(c2nc(ncc2)NC(COC)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: COCC(Nc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-14(13-25-2)23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,14,21H,8-9,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: LNDLSMDJEVMZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1-methoxypropan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1-methoxypropan-2-yl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-methoxy-1-methylethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.40026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11429684
• LogD (pH = 7.4): 0.6903847
• Log P: 3.0997102
• 摩尔折射率: 113.2427 cm^3
• 极化性: 39.119476 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.15
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6