4,6-dimethyl-3-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 851742
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C17H21N5O2/c1-11-10-12(2)20-15(23)14(11)16(24)22-8-4-13(5-9-22)21-17-18-6-3-7-19-17/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,20,23)(H,18,19,21)
• InChIKey: NUDGVAURWWJOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27535996
• LogD (pH = 7.4): -0.27224562
• Log P: -0.27211523
• 摩尔折射率: 94.1614 cm^3
• 极化性: 34.11915 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.07
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3