N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 534958
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C15H20N4O3/c1-8-13(9(2)17-15(21)16-8)14(20)19(3)7-11-6-12(22-18-11)10-4-5-10/h6,8,10H,4-5,7H2,1-3H3,(H2,16,17,21)
• InChIKey: NVTHTGWMJASELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,4,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.547325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42916906
• LogD (pH = 7.4): -0.42917034
• Log P: -0.4291676
• 摩尔折射率: 81.5433 cm^3
• 极化性: 30.26129 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.8
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4