5-methanesulfonyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-methylpyrimidin-4-amine

• ChemBase编号: 746100
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(Nc1nc(C)ncc1S(=O)(=O)C)CC(O2)(C)C
• InChI: InChI=1S/C18H23N3O4S/c1-11-19-10-16(26(5,22)23)17(20-11)21-14-9-18(2,3)25-15-7-6-12(24-4)8-13(14)15/h6-8,10,14H,9H2,1-5H3,(H,19,20,21)
• InChIKey: IMWKBRFJRBURDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-2-methylpyrimidin-4-amine
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.02674
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4534218
• LogD (pH = 7.4): 1.4536842
• Log P: 1.4536877
• 摩尔折射率: 101.0202 cm^3
• 极化性: 38.727253 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 4