2-tert-butyl-4-hydroxy-N-[3-(1H-indazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 599753
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c(C(=O)NCCCn2ncc3c2cccc3)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)18-21-12-14(17(26)23-18)16(25)20-9-6-10-24-15-8-5-4-7-13(15)11-22-24/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,20,25)(H,21,23,26)
• InChIKey: CKWUUDDKJIYDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[3-(1H-indazol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[3-(indazol-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[3-(1H-indazol-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6462426
• LogD (pH = 7.4): 3.646123
• Log P: 3.6462598
• 摩尔折射率: 111.5041 cm^3
• 极化性: 38.698948 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6