N-cyclopropyl-1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 429303
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(=O)nc2n1ccs2)NC1CC1
• InChI: InChI=1S/C15H17N5O3S/c21-12-7-10(20-5-6-24-15(20)18-12)14(23)19-4-3-16-8-11(19)13(22)17-9-1-2-9/h5-7,9,11,16H,1-4,8H2,(H,17,22)
• InChIKey: NZBSSIMUSBKNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.916991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5877557
• LogD (pH = 7.4): -1.2480936
• Log P: -1.1111443
• 摩尔折射率: 89.4496 cm^3
• 极化性: 34.02033 Å^3
• 极化表面积: 94.11 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: -1.73
• LOG S: -1.57
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 3