N-[3-(morpholin-4-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 467155
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(ncc(C(=O)NCCCN2CCOCC2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCCN1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c23-17(19-5-2-6-22-7-9-24-10-8-22)15-12-20-16(21-13-15)14-3-1-4-18-11-14/h1,3-4,11-13H,2,5-10H2,(H,19,23)
• InChIKey: CFHVCNWDIBFYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4855072
• LogD (pH = 7.4): -0.16607277
• Log P: -0.041113887
• 摩尔折射率: 101.9106 cm^3
• 极化性: 35.1426 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.78
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6