N-ethyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide

• ChemBase编号: 400057
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CCN(CCC(=O)NCC)CC1)C)N1CCOCC1
• Canonical SMILES: CCNC(=O)CCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(25)6-9-23-7-4-16(5-8-23)17-14-18(22-15(2)21-17)24-10-12-26-13-11-24/h14,16H,3-13H2,1-2H3,(H,20,25)
• InChIKey: DEKGQXCTYZFPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N-ethyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• 别名: N-ethyl-3-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}propanamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.23383424
• Log P: 1.2242417
• 摩尔折射率: 103.7326 cm^3
• 极化性: 39.122643 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.506492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1723912

Provided by Chembridge

• Log P: -0.34
• LOG S: -2.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1