N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 793109
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(CC(O)COC)C
• Canonical SMILES: COCC(CN(C(=O)c1cnc(nc1)NC(C)C)C)O
• InChI: InChI=1S/C13H22N4O3/c1-9(2)16-13-14-5-10(6-15-13)12(19)17(3)7-11(18)8-20-4/h5-6,9,11,18H,7-8H2,1-4H3,(H,14,15,16)
• InChIKey: YGKPCYDJGBBSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-(2-hydroxy-3-methoxypropyl)-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40471676
• LogD (pH = 7.4): -0.40463656
• Log P: -0.40463543
• 摩尔折射率: 77.9073 cm^3
• 极化性: 28.621284 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.68
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7