N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 467840
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C14H21N5O2S/c1-18-3-4-19-7-9(5-10(19)8-18)16-12(20)11-6-15-14(22-2)17-13(11)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,20)(H,15,17,21)/t9-,10-/m0/s1
• InChIKey: NFUUHUWWECTZJQ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(methylsulfanyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.280807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3026264
• LogD (pH = 7.4): -1.6341993
• Log P: -0.9385747
• 摩尔折射率: 86.3682 cm^3
• 极化性: 33.40704 Å^3
• 极化表面积: 77.04 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: -1.29
• LOG S: -1.77
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3