4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 712274
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: C1(c2nc(ncc2)NCc2oc(cc2)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Cc1ccc(o1)CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O/c1-15-6-7-16(27-15)14-25-20-24-11-8-19(26-20)21(9-12-23-13-10-21)17-4-2-3-5-18(17)22/h2-8,11,23H,9-10,12-14H2,1H3,(H,24,25,26)
• InChIKey: KGSNLBIPRLPVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[(5-methyl-2-furyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.841726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50047344
• LogD (pH = 7.4): 1.3051178
• Log P: 3.7143917
• 摩尔折射率: 119.9336 cm^3
• 极化性: 41.12408 Å^3
• 极化表面积: 62.98 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: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.2
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 5