6-methyl-2-oxo-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 423926
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1=C(C)NC(=O)NC1c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c1-3-10-23(12-14-7-4-5-9-20-14)18(24)16-13(2)21-19(25)22-17(16)15-8-6-11-26-15/h3-9,11,17H,1,10,12H2,2H3,(H2,21,22,25)
• InChIKey: AGEAMAVNIYBLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-oxo-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-allyl-6-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.619671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3594192
• LogD (pH = 7.4): 1.3768507
• Log P: 1.3770803
• 摩尔折射率: 101.5179 cm^3
• 极化性: 38.443104 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.27
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6