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

• ChemBase编号: 746704
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)N)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H22N4O2/c1-24-16-6-2-4-14(8-16)17(23)15-5-3-7-22(12-15)11-13-9-20-18(19)21-10-13/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3,(H2,19,20,21)
• InChIKey: UJEKLDUERIQXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.148878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.092422575
• LogD (pH = 7.4): 1.430337
• Log P: 1.6665782
• 摩尔折射率: 94.4196 cm^3
• 极化性: 35.527885 Å^3
• 极化表面积: 81.34 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: 1.89
• LOG S: -2.22
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4