2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase编号: 483561
• 分子式: C13H21N7O2S
• 平均质量: 339.41654
• 单一同位素质量: 339.14774395
• SMILES: n1c(nc(cc1NCCN1C(=O)NCC1)N)SCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(NCCN2CCNC2=O)cc(n1)N
• InChI: InChI=1S/C13H21N7O2S/c1-19(2)11(21)8-23-12-17-9(14)7-10(18-12)15-3-5-20-6-4-16-13(20)22/h7H,3-6,8H2,1-2H3,(H,16,22)(H3,14,15,17,18)
• InChIKey: RHBXKTFPNQNVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• 别名: 2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.180873
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7561262
• LogD (pH = 7.4): -1.4175608
• Log P: -1.0392908
• 摩尔折射率: 92.6909 cm^3
• 极化性: 33.389133 Å^3
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -0.95
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 7