4-hydroxy-2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 488476
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H20N4O3/c1-12-19-9-15(16(22)20-12)17(23)21(11-14-6-4-8-24-14)10-13-5-2-3-7-18-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,19,20,22)
• InChIKey: XXUJOYQSVARQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7506139
• LogD (pH = 7.4): 1.7680418
• Log P: 1.768396
• 摩尔折射率: 88.7011 cm^3
• 极化性: 33.496452 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.75
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5