N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 548466
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(ncc(C(=O)NCCC2CN(CCC2)C)cn1)N1CCOCC1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-21-6-2-3-14(13-21)4-5-18-16(23)15-11-19-17(20-12-15)22-7-9-24-10-8-22/h11-12,14H,2-10,13H2,1H3,(H,18,23)
• InChIKey: MXXWZXJSMYVHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.699036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.734276
• LogD (pH = 7.4): -1.3769073
• Log P: 0.6243568
• 摩尔折射率: 95.0166 cm^3
• 极化性: 35.39532 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.43
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5