N-methyl-2-(3-{3-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 848435
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2cc(N3CCCCC3)ncn2)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H24N6O/c1-22-21(28)14-27-11-8-18(25-27)16-6-5-7-17(12-16)19-13-20(24-15-23-19)26-9-3-2-4-10-26/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,22,28)
• InChIKey: VHIKRUWHNHAYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-{3-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-{3-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}pyrazol-1-yl)acetamide
• 别名: N-methyl-2-(3-{3-[6-(1-piperidinyl)-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.426077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9263475
• LogD (pH = 7.4): 2.9904482
• Log P: 2.991331
• 摩尔折射率: 120.8417 cm^3
• 极化性: 43.616425 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5