2-(phenylamino)-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 405292
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(ncc(C(=O)NCC(Oc2cnccc2)C)cn1)Nc1ccccc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-14(26-17-8-5-9-20-13-17)10-21-18(25)15-11-22-19(23-12-15)24-16-6-3-2-4-7-16/h2-9,11-14H,10H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: NCGUIEPRLIRKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(3-pyridinyloxy)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.750796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0178885
• LogD (pH = 7.4): 2.0847726
• Log P: 2.0857158
• 摩尔折射率: 97.9437 cm^3
• 极化性: 37.009903 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.26
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7