4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 641171
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)N)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H19N5O2/c1-10-8-12(9-14(22)19-10)15(23)21-6-3-11(4-7-21)13-2-5-18-16(17)20-13/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,22)(H2,17,18,20)
• InChIKey: OXUXHMCQCBCWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.96689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38111308
• LogD (pH = 7.4): -0.3783213
• Log P: -0.37817994
• 摩尔折射率: 89.1776 cm^3
• 极化性: 32.282288 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.13
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 2