6-chloro-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 622247
• 分子式: C18H17ClN6O2
• 平均质量: 384.81958
• 单一同位素质量: 384.11015149
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1nc2n(c1)cc(cn2)Cl
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cn3c(n1)ncc(c3)Cl)nn2C)C
• InChI: InChI=1S/C18H17ClN6O2/c1-10(2)27-14-6-4-5-13-15(14)16(23-24(13)3)22-17(26)12-9-25-8-11(19)7-20-18(25)21-12/h4-10H,1-3H3,(H,22,23,26)
• InChIKey: IETYKMWDLJFWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-chloro-N-(4-isopropoxy-1-methylindazol-3-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: 6-chloro-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7716055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5459712
• LogD (pH = 7.4): 2.5458064
• Log P: 2.545982
• 摩尔折射率: 115.9311 cm^3
• 极化性: 39.218792 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.98
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4