N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 393624
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: C1(=S)N[C@H](CC(=O)NCC2Oc3c(cc(c4nnc(cc4)OC)cc3)C2)C[C@H](N1)C
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C21H25N5O3S/c1-12-7-15(24-21(30)23-12)10-19(27)22-11-16-9-14-8-13(3-5-18(14)29-16)17-4-6-20(28-2)26-25-17/h3-6,8,12,15-16H,7,9-11H2,1-2H3,(H,22,27)(H2,23,24,30)/t12-,15+,16?/m1/s1
• InChIKey: RPFZHUASGZVXRJ-AVPQSEQGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.168408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4860066
• LogD (pH = 7.4): 1.4860188
• Log P: 1.486019
• 摩尔折射率: 118.1945 cm^3
• 极化性: 46.561695 Å^3
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.94
• LOG S: -6.35
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 5