4-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 641956
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)C)C(C)C)C2)c1occc1
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C18H21N5O/c1-11(2)18-19-12(3)9-16(20-18)23-7-6-14-13(10-23)17(22-21-14)15-5-4-8-24-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,21,22)
• InChIKey: YPJGTMIUIUBFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-isopropyl-6-methylpyrimidine
• 别名: 3-(2-furyl)-5-(2-isopropyl-6-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.8152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4717093
• LogD (pH = 7.4): 3.5415125
• Log P: 3.6087763
• 摩尔折射率: 94.6343 cm^3
• 极化性: 35.82584 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.93
• LOG S: -4.91
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3