N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 601588
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)c2cnc(NCc3nc(cs3)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1scc(n1)CC
• InChI: InChI=1S/C19H26N4O2S/c1-3-16-13-26-18(22-16)10-21-17-7-6-15(9-20-17)19(24)23-8-4-5-14(11-23)12-25-2/h6-7,9,13-14H,3-5,8,10-12H2,1-2H3,(H,20,21)
• InChIKey: GIYIUKUFHMALGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.301952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7607362
• LogD (pH = 7.4): 1.8708668
• Log P: 1.8724834
• 摩尔折射率: 104.8413 cm^3
• 极化性: 39.09447 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: 1.18
• LOG S: -5.43
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5