N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 770993
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1n2c(nc1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1cnc2n1cccc2)C)C
• InChI: InChI=1S/C18H19N7/c1-12-17(13(2)24(3)23-12)15-7-8-19-18(22-15)21-11-14-10-20-16-6-4-5-9-25(14)16/h4-10H,11H2,1-3H3,(H,19,21,22)
• InChIKey: CKSFRHZPDAKQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.947723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7806244
• LogD (pH = 7.4): 1.3981632
• Log P: 1.4239447
• 摩尔折射率: 110.6394 cm^3
• 极化性: 37.11995 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4