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

• ChemBase编号: 606205
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1scc(c1)CN1CCCC1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H26N6S/c1-23-8-4-15(5-9-23)25-19-16(11-20-25)21-18(22-19)17-10-14(13-26-17)12-24-6-2-3-7-24/h10-11,13,15H,2-9,12H2,1H3,(H,21,22)
• InChIKey: GRBQEUXXRSJSBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.262185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4389496
• LogD (pH = 7.4): -1.203409
• Log P: 0.8852052
• 摩尔折射率: 127.6003 cm^3
• 极化性: 41.493042 Å^3
• 极化表面积: 52.98 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: 2.93
• LOG S: -3.4
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4