2-amino-4-[2-(piperidin-1-yl)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 392810
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCCCC1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCCCC1)c1ccc[nH]1
• InChI: InChI=1S/C19H19N7/c20-10-15-14(9-17(25-18(15)21)16-5-4-6-22-16)13-11-23-19(24-12-13)26-7-2-1-3-8-26/h4-6,9,11-12,22H,1-3,7-8H2,(H2,21,25)
• InChIKey: LABBOOVMYUJMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(piperidin-1-yl)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(piperidin-1-yl)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-piperidin-1-ylpyrimidin-5-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.423264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7701957
• LogD (pH = 7.4): 2.7710621
• Log P: 2.771073
• 摩尔折射率: 102.3542 cm^3
• 极化性: 39.865273 Å^3
• 极化表面积: 107.51 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.85
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 3