N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 782110
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1n2c(nc1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C19H21N7/c1-3-9-26-14(2)16(13-23-26)17-7-8-20-19(24-17)22-12-15-11-21-18-6-4-5-10-25(15)18/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,20,22,24)
• InChIKey: FZYVGAXCFDYIPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5293086
• LogD (pH = 7.4): 2.1461325
• Log P: 2.1719048
• 摩尔折射率: 115.3205 cm^3
• 极化性: 39.044277 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6