5-(1-butylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 714371
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: s1c(ccc1C(=O)NCc1[nH]c(=O)cc(n1)C)C1N(CCC1)CCCC
• Canonical SMILES: CCCCN1CCCC1c1ccc(s1)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H26N4O2S/c1-3-4-9-23-10-5-6-14(23)15-7-8-16(26-15)19(25)20-12-17-21-13(2)11-18(24)22-17/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: CLYKVUHUOMUGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-butylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-(1-butyl-2-pyrrolidinyl)-N-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.290267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8757482
• LogD (pH = 7.4): 0.7890406
• Log P: 1.7952764
• 摩尔折射率: 104.9443 cm^3
• 极化性: 39.394478 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.26
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7