3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 784141
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H19N5O3S/c21-13-10(7-16-15-20(13)5-6-24-15)17-14(22)18-11-8-23-9-12(11)19-3-1-2-4-19/h5-7,11-12H,1-4,8-9H2,(H2,17,18,22)/t11-,12-/m0/s1
• InChIKey: NTSCLWVNFACOQZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.348673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4649196
• LogD (pH = 7.4): -0.69710684
• Log P: 0.037661336
• 摩尔折射率: 90.4324 cm^3
• 极化性: 34.628838 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.38
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3