N-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)pyridine-4-carboxamide

• ChemBase编号: 610703
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2nc(ncc2)C(C)C)n(ccn1)CCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)16-20-8-5-15(23-16)17-21-9-11-24(17)12-10-22-18(25)14-3-6-19-7-4-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)
• InChIKey: SIZFMMRYKDNCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.152756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8276546
• LogD (pH = 7.4): 1.8326268
• Log P: 1.8326906
• 摩尔折射率: 105.0364 cm^3
• 极化性: 36.28895 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.93
• LOG S: -2.45
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6