N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 506035
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C13H19N5O2S/c1-7-10(8(2)17-13(20)16-7)11(19)15-5-3-4-9-6-21-12(14)18-9/h6-7H,3-5H2,1-2H3,(H2,14,18)(H,15,19)(H2,16,17,20)
• InChIKey: UHGSOKBCRZEWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670099
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.6632082
• LogD (pH = 7.4): -0.601777
• Log P: -0.6009289
• 摩尔折射率: 81.698 cm^3
• 极化性: 30.327517 Å^3
• 极化表面积: 109.14 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: 3
• 质子供体: 4
• Log P: 0.78
• LOG S: -2.12
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5