7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 334677
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC[C@@H](O)C)c1=O)c1sccc1)CC1CC1
• Canonical SMILES: C[C@@H](CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)O
• InChI: InChI=1S/C18H20N4O3S/c1-11(23)7-19-17(24)13-9-21-10-14(15-3-2-6-26-15)22(8-12-4-5-12)18(25)16(21)20-13/h2-3,6,9-12,23H,4-5,7-8H2,1H3,(H,19,24)/t11-/m0/s1
• InChIKey: IPGOLNZBJDAEAG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8897085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.118732
• LogD (pH = 7.4): 1.1187319
• Log P: 1.118732
• 摩尔折射率: 98.4963 cm^3
• 极化性: 36.80091 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6