N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 781665
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-4-14-11-26-17(21-14)9-20-18(24)13-5-6-16(19-8-13)23(3)10-15-7-12(2)22-25-15/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)
• InChIKey: IACIZTDNFPWJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(3-methyl-5-isoxazolyl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.301275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.877968
• LogD (pH = 7.4): 1.9599594
• Log P: 1.9611193
• 摩尔折射率: 101.5083 cm^3
• 极化性: 37.293148 Å^3
• 极化表面积: 84.15 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: 2.41
• LOG S: -5.76
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6