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

• ChemBase编号: 638371
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1c(sc(c1C)C)CCNc1ncc(C(=O)N2CC(COC)CCC2)cc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-15(2)27-19(23-14)8-9-21-18-7-6-17(11-22-18)20(25)24-10-4-5-16(12-24)13-26-3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: LPELGJDJMVCZPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9199485
• LogD (pH = 7.4): 2.0528445
• Log P: 2.054821
• 摩尔折射率: 109.9701 cm^3
• 极化性: 40.772392 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: 1.75
• LOG S: -5.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6