N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 514660
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C1CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H17N5O2/c1-10-13(8-18-16(19-10)12-4-5-12)17(23)22(2)9-11-3-6-14-15(7-11)21-24-20-14/h3,6-8,12H,4-5,9H2,1-2H3
• InChIKey: VDPPUOOIFJFTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9667819
• LogD (pH = 7.4): 1.9668757
• Log P: 1.9668769
• 摩尔折射率: 88.8986 cm^3
• 极化性: 33.78503 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.09
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4