1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 536804
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: C1(=S)N[C@H](CC(=O)N2CC(c3c(cnc(n3)C)Cc3ccccc3)CCC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C24H31N5OS/c1-16-11-21(28-24(31)26-16)13-22(30)29-10-6-9-19(15-29)23-20(14-25-17(2)27-23)12-18-7-4-3-5-8-18/h3-5,7-8,14,16,19,21H,6,9-13,15H2,1-2H3,(H2,26,28,31)/t16-,19?,21+/m1/s1
• InChIKey: HTMITRCGHKMOIJ-SZBOGAFOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-{2-[3-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-6-methyltetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0257018
• LogD (pH = 7.4): 3.0258381
• Log P: 3.0258398
• 摩尔折射率: 127.5715 cm^3
• 极化性: 49.22171 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -7.04
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5