2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]propanamide

• ChemBase编号: 541698
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCn1c(=O)nc(cc1C)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O2/c1-12-10-13(2)22(18(25)21-12)9-8-19-17(24)14(3)23-11-20-15-6-4-5-7-16(15)23/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,24)
• InChIKey: TUNUTOISQMYASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.292482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5457581
• LogD (pH = 7.4): 0.8054487
• Log P: 0.81055355
• 摩尔折射率: 95.4647 cm^3
• 极化性: 37.07208 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.77
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5