N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 856213
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(C(C2CC2)Nc2nc(c3ncccc3)ccn2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(C1CC1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H18N6/c1-23-11-10-19-16(23)15(12-5-6-12)22-17-20-9-7-14(21-17)13-4-2-3-8-18-13/h2-4,7-12,15H,5-6H2,1H3,(H,20,21,22)
• InChIKey: DEFACTHSLSEFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.60279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7893993
• LogD (pH = 7.4): 2.2830358
• Log P: 2.2979324
• 摩尔折射率: 88.5758 cm^3
• 极化性: 34.54823 Å^3
• 极化表面积: 68.52 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: 1.14
• LOG S: -3.35
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5