N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 712554
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(Cc1noc2c1CCCC2)C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-17(18(23-20(27)22-12)13-6-5-9-21-10-13)19(26)25(2)11-15-14-7-3-4-8-16(14)28-24-15/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3,(H2,22,23,27)
• InChIKey: DZUSLSOAHNGYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-oxo-6-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,6-dimethyl-2-oxo-4-pyridin-3-yl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.467539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24994531
• LogD (pH = 7.4): 0.31295744
• Log P: 0.3138424
• 摩尔折射率: 104.421 cm^3
• 极化性: 38.84603 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.98
• LOG S: -1.52
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4