N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 697666
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H21N5O2S/c1-10-9-14(22)21-16(20-10)19-8-7-18-15(23)13-5-4-12(24-13)11-3-2-6-17-11/h4-5,9,11,17H,2-3,6-8H2,1H3,(H,18,23)(H2,19,20,21,22)
• InChIKey: OLZIJUBLTPEQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.940635
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.532467
• LogD (pH = 7.4): -1.3255106
• Log P: -0.089307785
• 摩尔折射率: 93.9395 cm^3
• 极化性: 35.043224 Å^3
• 极化表面积: 94.62 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: 4
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6