N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 704941
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CC(CC2)N(C)C)cc1)C
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-18(15(2)27-23-14)6-5-10-21-20(26)16-7-8-19(22-12-16)25-11-9-17(13-25)24(3)4/h7-8,12,17H,5-6,9-11,13H2,1-4H3,(H,21,26)
• InChIKey: POPUVSRHKWHOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.613001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5923293
• LogD (pH = 7.4): -0.027068736
• Log P: 1.6524174
• 摩尔折射率: 108.3558 cm^3
• 极化性: 39.88594 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.66
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6