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

• ChemBase编号: 391650
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CN(CCC(=O)NCC)CCC1)C)N1CCOCC1
• Canonical SMILES: CCNC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(25)6-8-23-7-4-5-16(14-23)17-13-18(22-15(2)21-17)24-9-11-26-12-10-24/h13,16H,3-12,14H2,1-2H3,(H,20,25)
• InChIKey: MZOFMNSAHCBELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6247336
• LogD (pH = 7.4): 0.22119959
• Log P: 1.3701813
• 摩尔折射率: 103.5786 cm^3
• 极化性: 39.12227 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.19
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6