2-(pyridin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 681940
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(C(=O)NCc2cc(CN3CCCC3)ccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C22H23N5O/c28-22(20-14-24-21(25-15-20)19-6-8-23-9-7-19)26-13-17-4-3-5-18(12-17)16-27-10-1-2-11-27/h3-9,12,14-15H,1-2,10-11,13,16H2,(H,26,28)
• InChIKey: ZJMJQABRLWYLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(4-pyridinyl)-N-[3-(1-pyrrolidinylmethyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.108824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1930143
• LogD (pH = 7.4): 0.33854055
• Log P: 2.21045
• 摩尔折射率: 120.6479 cm^3
• 极化性: 42.19957 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6