N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 757293
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-3-15-12-25-17(21-15)9-20-18(23)14-4-5-16(19-8-14)22-7-6-13(10-22)11-24-2/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3,(H,20,23)
• InChIKey: AOZSDQUMURBIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(methoxymethyl)-1-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.307188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7508415
• LogD (pH = 7.4): 1.8382589
• Log P: 1.8395044
• 摩尔折射率: 99.5784 cm^3
• 极化性: 37.259438 Å^3
• 极化表面积: 67.35 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: 1.91
• LOG S: -5.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5