5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 594934
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCC(c3cc(N4CCCC4)ncn3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18-4-3-15(12-20-18)19(26)24-9-5-14(6-10-24)16-11-17(22-13-21-16)23-7-1-2-8-23/h3-4,11-14H,1-2,5-10H2,(H,20,25)
• InChIKey: MJVLJHPLLLNSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.621187
• LogD (pH = 7.4): 0.67716885
• Log P: 0.6781861
• 摩尔折射率: 100.9952 cm^3
• 极化性: 37.06374 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.48
• LOG S: -2.68
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3