2-amino-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 474325
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H20N6O/c1-8-7-12(18-14(15)17-8)13(21)16-6-4-5-11-9(2)19-20-10(11)3/h7H,4-6H2,1-3H3,(H,16,21)(H,19,20)(H2,15,17,18)
• InChIKey: BTVDOMXGHFSDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.57938474
• LogD (pH = 7.4): 0.5838931
• Log P: 0.5839509
• 摩尔折射率: 82.9605 cm^3
• 极化性: 29.765083 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 1.66
• LOG S: -2.72
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5