2-(phenylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 467647
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H24N6O/c29-21(17-14-24-22(25-15-17)27-18-6-2-1-3-7-18)26-19-9-12-28(13-10-19)16-20-8-4-5-11-23-20/h1-8,11,14-15,19H,9-10,12-13,16H2,(H,26,29)(H,24,25,27)
• InChIKey: MAVWOQAGXWVNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.769746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21514726
• LogD (pH = 7.4): 1.6679595
• Log P: 1.8578423
• 摩尔折射率: 112.5142 cm^3
• 极化性: 42.645805 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.26
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6