N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-methyl-6-propylpyrimidin-4-amine

• ChemBase编号: 529218
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: n1c(cc(nc1C)CCC)NCC1(N(C)C)CCSC1
• Canonical SMILES: CCCc1cc(NCC2(CSCC2)N(C)C)nc(n1)C
• InChI: InChI=1S/C15H26N4S/c1-5-6-13-9-14(18-12(2)17-13)16-10-15(19(3)4)7-8-20-11-15/h9H,5-8,10-11H2,1-4H3,(H,16,17,18)
• InChIKey: RQGPZMNCTNGHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-methyl-6-propylpyrimidin-4-amine
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-methyl-6-propylpyrimidin-4-amine
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-2-methyl-6-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.912956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1285632
• LogD (pH = 7.4): 0.7504557
• Log P: 2.4049304
• 摩尔折射率: 89.3238 cm^3
• 极化性: 33.63709 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.4
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6