4-ethyl-5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 666880
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)N
• InChI: InChI=1S/C19H23N5OS/c1-3-13-16(26-19(20)22-13)18(25)24-9-7-12(8-10-24)17-21-14-6-4-5-11(2)15(14)23-17/h4-6,12H,3,7-10H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: XNYNPPVAKGLXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.264999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5846863
• LogD (pH = 7.4): 2.9348989
• Log P: 2.942147
• 摩尔折射率: 103.503 cm^3
• 极化性: 39.836014 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3