N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 692154
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)CCCc1nccn1C
• InChI: InChI=1S/C18H20N6O/c1-23-11-9-20-16(23)4-3-10-24(2)18(25)15-12-21-17(22-13-15)14-5-7-19-8-6-14/h5-9,11-13H,3-4,10H2,1-2H3
• InChIKey: AWINNLIIIQJZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07458716
• LogD (pH = 7.4): 0.8107285
• Log P: 0.85010886
• 摩尔折射率: 106.0938 cm^3
• 极化性: 36.291504 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.49
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6