2-amino-6-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26714
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NCc1cnccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NCc1cccnc1)N
• InChI: InChI=1S/C16H19N3OS/c1-10-4-5-12-13(7-10)21-15(17)14(12)16(20)19-9-11-3-2-6-18-8-11/h2-3,6,8,10H,4-5,7,9,17H2,1H3,(H,19,20)
• InChIKey: XUZDDVIXBQKXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03942565
• PubChem SID: 160990021
• PubChem CID: 4494511

理论计算性质

• Acid pKa: 15.741185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1210568
• LogD (pH = 7.4): 3.192574
• Log P: 3.1935875
• 摩尔折射率: 85.4238 cm^3
• 极化性: 31.814041 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false