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

• ChemBase编号: 831500
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(NC(=O)C2=C(NC(=O)NC2C)C)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NC1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C16H23N7O3/c1-8-13(9(2)19-16(26)18-8)14(25)20-10-3-5-23(6-4-10)11-7-12(24)22-15(17)21-11/h7-8,10H,3-6H2,1-2H3,(H,20,25)(H2,18,19,26)(H3,17,21,22,24)
• InChIKey: QXBXHUAJSRUTLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.053681
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.1685019
• LogD (pH = 7.4): -2.0909247
• Log P: -2.0810618
• 摩尔折射率: 105.3879 cm^3
• 极化性: 35.411415 Å^3
• 极化表面积: 140.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 5
• Log P: -0.79
• LOG S: -2.47
• 极化表面积: 145.24 Å^2
• 可自由旋转的化学键: 3