2-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 625849
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(Cc1ccncc1C)C)C(C)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)13-7-14(20-16(17)19-13)15(22)21(4)9-12-5-6-18-8-11(12)3/h5-8,10H,9H2,1-4H3,(H2,17,19,20)
• InChIKey: HQFYXIGFZZGBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.131172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7024976
• LogD (pH = 7.4): 1.9731904
• Log P: 1.9785527
• 摩尔折射率: 87.1583 cm^3
• 极化性: 32.110027 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.12
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4