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

• ChemBase编号: 390179
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: C1(=S)N[C@H](CC(=O)N2CCC(c3nc(ncc3)c3ccccc3)CC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)N2CCC(CC2)c2ccnc(n2)c2ccccc2)NC(=S)N1
• InChI: InChI=1S/C22H27N5OS/c1-15-13-18(25-22(29)24-15)14-20(28)27-11-8-16(9-12-27)19-7-10-23-21(26-19)17-5-3-2-4-6-17/h2-7,10,15-16,18H,8-9,11-14H2,1H3,(H2,24,25,29)/t15-,18+/m1/s1
• InChIKey: XCGHNPPPWWZZOK-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: (4R*,6S*)-4-methyl-6-{2-oxo-2-[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]ethyl}tetrahydro-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): 2.6460018
• LogD (pH = 7.4): 2.6460457
• Log P: 2.6460464
• 摩尔折射率: 128.775 cm^3
• 极化性: 46.379307 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -6.62
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4