N,N,2-trimethyl-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 702389
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n2c(nc1C)CN(C(=O)CCc1c(ncs1)C)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2C(=O)N(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C17H23N5O2S/c1-11-13(25-10-18-11)5-6-15(23)21-7-8-22-14(9-21)19-12(2)16(22)17(24)20(3)4/h10H,5-9H2,1-4H3
• InChIKey: ZKTXHKKTNDEVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: N,N,2-trimethyl-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: N,N,2-trimethyl-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31993747
• LogD (pH = 7.4): -0.3009881
• Log P: -0.30074096
• 摩尔折射率: 96.4831 cm^3
• 极化性: 36.160946 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.57
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4