6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 623502
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(CC1)N(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-5-15-10-17(26-22-15)12-21-19(25)14-6-7-18(20-11-14)24-9-8-16(13-24)23(2)3/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,21,25)
• InChIKey: KNCGOQYWNSHGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2703495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.459795
• LogD (pH = 7.4): 0.10550725
• Log P: 1.7847319
• 摩尔折射率: 102.9555 cm^3
• 极化性: 38.122948 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: 2.23
• LOG S: -4.41
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4