2-amino-6-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 864055
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCOCC1)C1CCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCOCC1)C1CCCC1
• InChI: InChI=1S/C19H22N6O/c20-10-16-15(9-17(24-18(16)21)13-3-1-2-4-13)14-11-22-19(23-12-14)25-5-7-26-8-6-25/h9,11-13H,1-8H2,(H2,21,24)
• InChIKey: ZFKALSWSVONWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4648387
• LogD (pH = 7.4): 2.4694898
• Log P: 2.4695494
• 摩尔折射率: 101.0789 cm^3
• 极化性: 38.43372 Å^3
• 极化表面积: 100.95 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: 1
• Log P: 3.29
• LOG S: -4.83
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3