6-methyl-2-{[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 362622
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(ncc(s1)CNCCNc1[nH]c(=O)cc(n1)C)c1c(C)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H21N5OS/c1-12-5-3-4-6-15(12)17-21-11-14(25-17)10-19-7-8-20-18-22-13(2)9-16(24)23-18/h3-6,9,11,19H,7-8,10H2,1-2H3,(H2,20,22,23,24)
• InChIKey: NHBJJGJZPRGAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]amino}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]amino}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.112282
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4054641
• LogD (pH = 7.4): 2.0379612
• Log P: 2.2422843
• 摩尔折射率: 111.2145 cm^3
• 极化性: 38.501328 Å^3
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7