N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 652096
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(ncc(C(=O)NCC(COc2ccc(Cl)cc2)O)cn1)c1cnccc1
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H17ClN4O3/c20-15-3-5-17(6-4-15)27-12-16(25)11-24-19(26)14-9-22-18(23-10-14)13-2-1-7-21-8-13/h1-10,16,25H,11-12H2,(H,24,26)
• InChIKey: CMKAIDXTPBSHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.022142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7008308
• LogD (pH = 7.4): 1.7090447
• Log P: 1.7091516
• 摩尔折射率: 111.2711 cm^3
• 极化性: 39.06023 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.9
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7