4-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 333506
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H23N7/c1-25-14-16(12-22-25)18-4-8-21-19(24-18)23-17-5-9-26(10-6-17)13-15-3-2-7-20-11-15/h2-4,7-8,11-12,14,17H,5-6,9-10,13H2,1H3,(H,21,23,24)
• InChIKey: GATNZAPPHHOJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.1406461
• LogD (pH = 7.4): 0.60434604
• Log P: 1.1958421
• 摩尔折射率: 114.4365 cm^3
• 极化性: 39.753506 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.016664
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.26
• LOG S: -0.52
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5