N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 484425
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1([nH]nc(c1)CN(C(=O)c1cnc(nc1)c1ccncc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H18N6O/c1-24(11-15-8-16(23-22-15)12-2-3-12)18(25)14-9-20-17(21-10-14)13-4-6-19-7-5-13/h4-10,12H,2-3,11H2,1H3,(H,22,23)
• InChIKey: YVNSPKVXQWIJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1633682
• LogD (pH = 7.4): 1.1654072
• Log P: 1.1654333
• 摩尔折射率: 104.9692 cm^3
• 极化性: 35.55848 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.2
• LOG S: -3.12
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5