3-{[6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 522402
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C1=C(C)NC(=O)NC1c1cccnc1
• InChI: InChI=1S/C17H18N6O3S/c1-10-13(14(23-16(26)21-10)11-3-2-5-18-9-11)15(25)19-6-4-12(24)22-17-20-7-8-27-17/h2-3,5,7-9,14H,4,6H2,1H3,(H,19,25)(H,20,22,24)(H2,21,23,26)
• InChIKey: VGEVPATXRMQRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 6-methyl-2-oxo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.759729
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.86823064
• LogD (pH = 7.4): -0.80539286
• Log P: -0.80433124
• 摩尔折射率: 100.2212 cm^3
• 极化性: 37.283222 Å^3
• 极化表面积: 125.11 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: 5
• 质子供体: 4
• Log P: 0.41
• LOG S: -1.07
• 极化表面积: 125.11 Å^2
• 可自由旋转的化学键: 6