2-ethyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 349324
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N5O/c1-3-16-20-11-13(12-21-16)18(24)19-10-6-9-17-22-14-7-4-5-8-15(14)23(17)2/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,19,24)
• InChIKey: VRLBHQGSDCEVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.202933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9512942
• LogD (pH = 7.4): 2.1333811
• Log P: 2.13633
• 摩尔折射率: 93.1499 cm^3
• 极化性: 36.17643 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6