5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 728698
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2cnc(nc2)N)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H21ClN4O/c1-12-7-15(19)4-5-16(12)17(24)14-3-2-6-23(11-14)10-13-8-21-18(20)22-9-13/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H2,20,21,22)
• InChIKey: LTTDWQVHGANXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(4-chloro-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.267506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1922477
• LogD (pH = 7.4): 2.7095907
• Log P: 2.9417155
• 摩尔折射率: 97.8024 cm^3
• 极化性: 36.64647 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4