N-cyclopropyl-1-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 786623
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc2n(c1=O)c(C)c(s2)C)NC1CC1
• InChI: InChI=1S/C17H21N5O3S/c1-9-10(2)26-17-19-7-12(16(25)22(9)17)15(24)21-6-5-18-8-13(21)14(23)20-11-3-4-11/h7,11,13,18H,3-6,8H2,1-2H3,(H,20,23)
• InChIKey: AFNCPAIZVZZAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.894651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9398291
• LogD (pH = 7.4): -0.53432685
• Log P: -0.367974
• 摩尔折射率: 99.5654 cm^3
• 极化性: 37.681637 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: -1.96
• LOG S: -1.57
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 3