2-(pyridin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 737902
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: N1(c2ncccn2)CC(NC(=O)c2cnc(nc2)c2ccncc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H19N7O/c27-18(15-11-23-17(24-12-15)14-4-8-20-9-5-14)25-16-3-1-10-26(13-16)19-21-6-2-7-22-19/h2,4-9,11-12,16H,1,3,10,13H2,(H,25,27)
• InChIKey: FKYISTVCWFUROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(4-pyridinyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.233291
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2597926
• LogD (pH = 7.4): 1.2638491
• Log P: 1.2639016
• 摩尔折射率: 112.2907 cm^3
• 极化性: 38.186768 Å^3
• 极化表面积: 96.79 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 4