4-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 629903
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n12c(ncc1CNc1nc(C3CCCC3)ccn1)cccc2
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C17H19N5/c1-2-6-13(5-1)15-8-9-18-17(21-15)20-12-14-11-19-16-7-3-4-10-22(14)16/h3-4,7-11,13H,1-2,5-6,12H2,(H,18,20,21)
• InChIKey: FROWMNNXYFRDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.150171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7798884
• LogD (pH = 7.4): 2.4064817
• Log P: 2.4323812
• 摩尔折射率: 88.4233 cm^3
• 极化性: 32.46747 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.97
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4