4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 350867
• 分子式: C21H28ClN5
• 平均质量: 385.93352
• 单一同位素质量: 385.2033236
• SMILES: C1(c2nc(ncc2)NCC2CN(CC2)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN1CCC(C1)CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H28ClN5/c1-27-13-7-16(15-27)14-25-20-24-10-6-19(26-20)21(8-11-23-12-9-21)17-4-2-3-5-18(17)22/h2-6,10,16,23H,7-9,11-15H2,1H3,(H,24,25,26)
• InChIKey: JSOITIGURDKIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[(1-methyl-3-pyrrolidinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.719196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5711606
• LogD (pH = 7.4): -1.1493579
• Log P: 2.8145056
• 摩尔折射率: 123.3497 cm^3
• 极化性: 42.907627 Å^3
• 极化表面积: 53.08 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: 2.79
• LOG S: -3.39
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5