2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 650035
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c(nc(cc1C(=O)NCC1=CCCCC1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C13H18N4O/c1-9-7-11(17-13(14)16-9)12(18)15-8-10-5-3-2-4-6-10/h5,7H,2-4,6,8H2,1H3,(H,15,18)(H2,14,16,17)
• InChIKey: NFKGQVYMUUGCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.171255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2766914
• LogD (pH = 7.4): 1.277776
• Log P: 1.27779
• 摩尔折射率: 72.0813 cm^3
• 极化性: 26.211966 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.12
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3