N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 564420
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(c(C(=O)NCCCn2c(C3CC3)ccn2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H24N6O/c1-12-14(11-19-17(21-12)22(2)3)16(24)18-8-4-10-23-15(7-9-20-23)13-5-6-13/h7,9,11,13H,4-6,8,10H2,1-3H3,(H,18,24)
• InChIKey: DEFLMQGVINPOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1034355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9538405
• LogD (pH = 7.4): 0.9551069
• Log P: 0.9551232
• 摩尔折射率: 105.8644 cm^3
• 极化性: 34.624123 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.51
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7