N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 720526
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc(c2CC=C)C)N)CCC1)C
• Canonical SMILES: C=CCc1c(NCC2CCCN(C2)S(=O)(=O)C)nc(nc1C)N
• InChI: InChI=1S/C15H25N5O2S/c1-4-6-13-11(2)18-15(16)19-14(13)17-9-12-7-5-8-20(10-12)23(3,21)22/h4,12H,1,5-10H2,2-3H3,(H3,16,17,18,19)
• InChIKey: YGBXCFFXTUDJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-6-methyl-N~4~-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.011816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3799717
• LogD (pH = 7.4): -0.20645528
• Log P: 0.44766885
• 摩尔折射率: 94.7973 cm^3
• 极化性: 35.363148 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.38
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5