2-amino-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 714069
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: N(C(=O)c1nc(nc(c1)C(C)C)N)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(C1CC1)Cc1nccn1C)C(C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)12-8-13(20-16(17)19-12)15(23)22(11-4-5-11)9-14-18-6-7-21(14)3/h6-8,10-11H,4-5,9H2,1-3H3,(H2,17,19,20)
• InChIKey: FFICBMNCUBTYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-6-isopropyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-N-cyclopropyl-6-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.129147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77787614
• LogD (pH = 7.4): 1.3090858
• Log P: 1.3267407
• 摩尔折射率: 88.6637 cm^3
• 极化性: 32.795635 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.63
• LOG S: -2.03
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5