2-{1-methyl-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 594915
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12c(nc([nH]2)c2scc(c2)CN2CCCC2)n(nc1c1ncccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1scc(c1)CN1CCCC1)c1ccccn1
• InChI: InChI=1S/C19H20N6S/c1-24-19-17(16(23-24)14-6-2-3-7-20-14)21-18(22-19)15-10-13(12-26-15)11-25-8-4-5-9-25/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)
• InChIKey: HCGUDPADVCGCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 2-{1-methyl-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 1-methyl-3-(2-pyridinyl)-5-[4-(1-pyrrolidinylmethyl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.721289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.075945936
• LogD (pH = 7.4): 1.4451326
• Log P: 1.7742103
• 摩尔折射率: 124.3845 cm^3
• 极化性: 41.57101 Å^3
• 极化表面积: 62.63 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: 3.7
• LOG S: -4.01
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4