3-methyl-5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 649863
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2nc(sc2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-18-13(10-25-11)9-20-3-5-21(6-4-20)14(22)7-12-8-17-16(24)19(2)15(12)23/h8,10H,3-7,9H2,1-2H3,(H,17,24)
• InChIKey: OLGPGVGFWZQUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2939929
• LogD (pH = 7.4): -1.0411096
• Log P: -1.0364059
• 摩尔折射率: 92.8947 cm^3
• 极化性: 35.524982 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.28
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4