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

• ChemBase编号: 649218
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2cnc(nc2)N)CCC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c22-21-23-11-15(12-24-21)13-25-10-4-7-17(14-25)20(26)19-9-3-6-16-5-1-2-8-18(16)19/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H2,22,23,24)
• InChIKey: KTEYRSLOINPTHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.1045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7916558
• LogD (pH = 7.4): 2.4415762
• Log P: 2.8137262
• 摩尔折射率: 104.4066 cm^3
• 极化性: 40.554077 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: 2.84
• LOG S: -3.22
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4