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

• ChemBase编号: 612221
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(C2CN(CC2)C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(C1CCN(C1)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(3)16-8-9-23(2)13-16/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,21,25)
• InChIKey: ZWEHHNVDKLJAOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1430508
• LogD (pH = 7.4): 0.6025997
• Log P: 1.7847319
• 摩尔折射率: 102.9555 cm^3
• 极化性: 38.12296 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: -4.25
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5