N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 831404
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1nc2c(n1CCCNC(=O)c1c(nc(nc1)C(C)(C)C)O)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-18(2,3)17-20-11-12(16(26)21-17)15(25)19-9-6-10-24-14-8-5-4-7-13(14)22-23-24/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,25)(H,20,21,26)
• InChIKey: PDIKDBSGMJAWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.889513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5300062
• LogD (pH = 7.4): 3.5298772
• Log P: 3.5300138
• 摩尔折射率: 109.4891 cm^3
• 极化性: 37.83681 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6