N-(2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 536240
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: n1c(c(c(nc1N)C)CC=C)NCCNS(=O)(=O)C
• Canonical SMILES: C=CCc1c(NCCNS(=O)(=O)C)nc(nc1C)N
• InChI: InChI=1S/C11H19N5O2S/c1-4-5-9-8(2)15-11(12)16-10(9)13-6-7-14-19(3,17)18/h4,14H,1,5-7H2,2-3H3,(H3,12,13,15,16)
• InChIKey: FBICWBWNKPUHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• 别名: N-{2-[(5-allyl-2-amino-6-methylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.465509
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.111976
• LogD (pH = 7.4): -0.93392897
• Log P: -0.28632632
• 摩尔折射率: 77.7494 cm^3
• 极化性: 28.749361 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -1.71
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6