N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 666540
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N[C@H](c1ncccc1C)C)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)20-16-18-8-13(9-19-16)15(22)21-12(4)14-11(3)6-5-7-17-14/h5-10,12H,1-4H3,(H,21,22)(H,18,19,20)/t12-/m0/s1
• InChIKey: KFAVFWRPGWYRIU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.664338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6714283
• LogD (pH = 7.4): 1.7188154
• Log P: 1.7194571
• 摩尔折射率: 87.4732 cm^3
• 极化性: 32.183987 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5