N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 722918
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1nc2c(n1CCCNC(=O)c1cnc(nc1)N1CCOCC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H21N7O2/c26-17(14-12-20-18(21-13-14)24-8-10-27-11-9-24)19-6-3-7-25-16-5-2-1-4-15(16)22-23-25/h1-2,4-5,12-13H,3,6-11H2,(H,19,26)
• InChIKey: HMTULVOPKNRHQG-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-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69834
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0057187
• LogD (pH = 7.4): 1.0057734
• Log P: 1.0057743
• 摩尔折射率: 112.317 cm^3
• 极化性: 38.419857 Å^3
• 极化表面积: 98.06 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: 1
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6