2-(4-methanesulfonylphenyl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 322774
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1c(nc2c(c1NC)CCC2)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CNc1nc(nc2c1CCC2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H17N3O2S/c1-16-15-12-4-3-5-13(12)17-14(18-15)10-6-8-11(9-7-10)21(2,19)20/h6-9H,3-5H2,1-2H3,(H,16,17,18)
• InChIKey: ALRBDMOCYWOSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-[4-(methylsulfonyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.674786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9570239
• LogD (pH = 7.4): 2.3097205
• Log P: 2.3167496
• 摩尔折射率: 95.1017 cm^3
• 极化性: 32.40982 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.21
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3