2-cyclopropyl-4-methyl-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 633277
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C20H23N5O2/c1-11(2)27-14-7-8-15-17(9-14)25(4)24-19(15)23-20(26)16-10-21-18(13-5-6-13)22-12(16)3/h7-11,13H,5-6H2,1-4H3,(H,23,24,26)
• InChIKey: PUQPHRVAZAVKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(6-isopropoxy-1-methylindazol-3-yl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.806445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1589022
• LogD (pH = 7.4): 3.158966
• Log P: 3.1589837
• 摩尔折射率: 116.0461 cm^3
• 极化性: 39.90796 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5