3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide

• ChemBase编号: 712473
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c12n(cc(n1)CNC(=O)CCn1c(=O)[nH]c(=O)cc1)cc(s2)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C14H15N5O3S/c1-9-7-19-8-10(16-14(19)23-9)6-15-11(20)2-4-18-5-3-12(21)17-13(18)22/h3,5,7-8H,2,4,6H2,1H3,(H,15,20)(H,17,21,22)
• InChIKey: IJXJHRZKLXCTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25073963
• LogD (pH = 7.4): -0.23022914
• Log P: -0.2280747
• 摩尔折射率: 94.97 cm^3
• 极化性: 31.274715 Å^3
• 极化表面积: 95.81 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: 2
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 5