N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 435592
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(nc(nc(n1)CNC(=O)c1sc2c(c1)CC(CC2)C)N)N(C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C16H22N6OS/c1-9-4-5-11-10(6-9)7-12(24-11)14(23)18-8-13-19-15(17)21-16(20-13)22(2)3/h7,9H,4-6,8H2,1-3H3,(H,18,23)(H2,17,19,20,21)
• InChIKey: OKBCWMAAZOWBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.327125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4065926
• LogD (pH = 7.4): 3.4438472
• Log P: 3.4443438
• 摩尔折射率: 98.4998 cm^3
• 极化性: 34.9216 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4