methyl 5-cyano-2-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 554912
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-5-4-6-21-17(13)23-7-9-24(10-8-23)18-15(12-20)11-16(14(2)22-18)19(25)26-3/h4-6,11H,7-10H2,1-3H3
• InChIKey: UBQXWBIHSDVTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9181994
• LogD (pH = 7.4): 2.9623919
• Log P: 3.0774643
• 摩尔折射率: 100.728 cm^3
• 极化性: 36.84347 Å^3
• 极化表面积: 82.35 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.63
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 4