N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 620776
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H18N6O/c1-23-9-8-20-16(23)12-24(15-2-3-15)18(25)14-10-21-17(22-11-14)13-4-6-19-7-5-13/h4-11,15H,2-3,12H2,1H3
• InChIKey: PSHHKBNHGAMSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24790922
• LogD (pH = 7.4): 0.80277896
• Log P: 0.8208128
• 摩尔折射率: 103.8506 cm^3
• 极化性: 35.564445 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.46
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5