N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 318408
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C21H24N6O/c1-15-5-4-8-22-20(15)14-26-9-11-27(12-10-26)21(28)23-18-6-3-7-19-17(18)13-16(2)24-25-19/h3-8,13H,9-12,14H2,1-2H3,(H,23,28)
• InChIKey: OZEKAENFPYDRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.524139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.051967
• LogD (pH = 7.4): 1.5699428
• Log P: 1.5828311
• 摩尔折射率: 110.792 cm^3
• 极化性: 42.46618 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.05
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3