4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 587345
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1c(N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)cc(nc1N)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H21ClN4O/c1-11-8-14(19)5-6-15(11)17(24)13-4-3-7-23(10-13)16-9-12(2)21-18(20)22-16/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,20,21,22)
• InChIKey: KHHSSETZXGGMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: [1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl](4-chloro-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.235428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9584185
• LogD (pH = 7.4): 2.966942
• Log P: 3.8341904
• 摩尔折射率: 98.5933 cm^3
• 极化性: 36.186543 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.84
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3