2-{1,3-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 523590
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC(N3CCCC3)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C21H27N7/c1-15-18-20(26(2)25-15)23-19(17-7-3-4-10-22-17)24-21(18)28-13-8-16(9-14-28)27-11-5-6-12-27/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3
• InChIKey: WPOVRVNKENYWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{1,3-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1,3-dimethyl-6-(2-pyridinyl)-4-[4-(1-pyrrolidinyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7894644
• LogD (pH = 7.4): 0.31554073
• Log P: 2.7820768
• 摩尔折射率: 133.1139 cm^3
• 极化性: 42.890003 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.46
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3