N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 535431
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(=CCC1)CNC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NCC1=CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N4O3S/c21-14-12(8-18-16(23)19-14)10-20-5-1-3-11(9-20)7-17-15(22)13-4-2-6-24-13/h2-4,6,8H,1,5,7,9-10H2,(H,17,22)(H2,18,19,21,23)
• InChIKey: UKXYLJPRLFLDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.679202
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2076032
• LogD (pH = 7.4): -0.4831731
• Log P: -0.05543008
• 摩尔折射率: 91.6509 cm^3
• 极化性: 34.169994 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.76
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5