N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 434358
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2cc3c(nccc3)cc2)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H22N4OS/c1-12-8-15(21-18(24)20-12)10-17(23)22(2)11-13-5-6-16-14(9-13)4-3-7-19-16/h3-7,9,12,15H,8,10-11H2,1-2H3,(H2,20,21,24)/t12-,15+/m1/s1
• InChIKey: VQWBCCVUQTWLFX-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(quinolin-6-ylmethyl)acetamide
• 别名: N-methyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-(quinolin-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5393689
• LogD (pH = 7.4): 1.5752193
• Log P: 1.5756981
• 摩尔折射率: 98.8458 cm^3
• 极化性: 39.726013 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4