N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 596781
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1c2c(CCO1)cccc2)C
• Canonical SMILES: Cc1ncc(c(n1)NCC1OCCc2c1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O3S/c1-11-17-10-15(23(2,20)21)16(19-11)18-9-14-13-6-4-3-5-12(13)7-8-22-14/h3-6,10,14H,7-9H2,1-2H3,(H,17,18,19)
• InChIKey: RTOUAUUYACTAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2934216
• LogD (pH = 7.4): 1.2937087
• Log P: 1.2937124
• 摩尔折射率: 90.4935 cm^3
• 极化性: 34.293056 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4