N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 667497
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H20N6O/c25-17(16-13-24-9-3-8-20-18(24)22-16)21-14-5-10-23(11-6-14)12-15-4-1-2-7-19-15/h1-4,7-9,13-14H,5-6,10-12H2,(H,21,25)
• InChIKey: WZMKZPLMVCJUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7224396
• LogD (pH = 7.4): -0.29387832
• Log P: -0.11745971
• 摩尔折射率: 95.7773 cm^3
• 极化性: 35.794777 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.25
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4