2-amino-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 366542
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cnc(nc1)N1CCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)N1CCCC1)COCC2
• InChI: InChI=1S/C17H18N6O/c18-7-12-15(13-10-24-6-3-14(13)22-16(12)19)11-8-20-17(21-9-11)23-4-1-2-5-23/h8-9H,1-6,10H2,(H2,19,22)
• InChIKey: VGGSLROYINDFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.395018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2366426
• LogD (pH = 7.4): 1.239002
• Log P: 1.2390321
• 摩尔折射率: 92.6516 cm^3
• 极化性: 34.746788 Å^3
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2