5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methyl-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 643072
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1=C(C)NC(=O)NC1c1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-3-12-11-9-23(7-6-13(11)22-21-12)17(24)15-10(2)19-18(25)20-16(15)14-5-4-8-26-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,21,22)(H2,19,20,25)
• InChIKey: VMVOXEAQBQTJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methyl-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6-methyl-4-(2-thienyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.6011505
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.64868563
• LogD (pH = 7.4): 0.6492989
• Log P: 0.6493092
• 摩尔折射率: 101.2376 cm^3
• 极化性: 37.46296 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3