N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 830715
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(F)cc1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O/c1-21-19-23-10-15(11-24-19)18(26)25(13-17-4-2-3-9-22-17)12-14-5-7-16(20)8-6-14/h2-11H,12-13H2,1H3,(H,21,23,24)
• InChIKey: IUCUEIKYCCXNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(4-fluorobenzyl)-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.809103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9369872
• LogD (pH = 7.4): 1.9545113
• Log P: 1.9547397
• 摩尔折射率: 98.4964 cm^3
• 极化性: 35.99905 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.89
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6