N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 655303
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1nc(nc(c1)OC)OC)CC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C19H23N5O3/c1-5-24(18(25)15-11-17(26-3)23-19(22-15)27-4)9-8-16-20-13-7-6-12(2)10-14(13)21-16/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: KMRGIPFXJXQAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4426115
• LogD (pH = 7.4): 2.8724535
• Log P: 2.8826191
• 摩尔折射率: 101.7473 cm^3
• 极化性: 39.46812 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 7