2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 487399
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC1OCCC1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC1CCCO1)c1ccc[nH]1
• InChI: InChI=1S/C19H19N7O/c20-8-15-14(7-17(26-18(15)21)16-4-1-5-22-16)12-9-23-19(24-10-12)25-11-13-3-2-6-27-13/h1,4-5,7,9-10,13,22H,2-3,6,11H2,(H2,21,26)(H,23,24,25)
• InChIKey: LBUYJBWRSSBPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1H-pyrrol-2-yl)-4-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.494751
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.702884
• LogD (pH = 7.4): 1.7040157
• Log P: 1.7040303
• 摩尔折射率: 104.2321 cm^3
• 极化性: 40.53534 Å^3
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.22
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5