4-[4-(2-chlorophenyl)piperidin-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 744866
• 分子式: C21H23ClN6
• 平均质量: 394.90052
• 单一同位素质量: 394.16727245
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nccc(n1)C1(CCNCC1)c1ccccc1Cl)Cc1cnccn1
• InChI: InChI=1S/C21H23ClN6/c1-28(15-16-14-24-12-13-25-16)20-26-9-6-19(27-20)21(7-10-23-11-8-21)17-4-2-3-5-18(17)22/h2-6,9,12-14,23H,7-8,10-11,15H2,1H3
• InChIKey: PLTXKQFBBNEMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47712314
• LogD (pH = 7.4): 0.3272056
• Log P: 2.7359765
• 摩尔折射率: 121.7918 cm^3
• 极化性: 42.542072 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.49
• LOG S: -3.2
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5