4-{2-methyl-6-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 611979
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2[nH]cc(c2)C)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-10-18(21-12-14)20(26)25-5-3-4-16(13-25)17-11-19(23-15(2)22-17)24-6-8-27-9-7-24/h10-12,16,21H,3-9,13H2,1-2H3
• InChIKey: LFBHADUCJSTIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(2-methyl-6-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.740209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9299005
• LogD (pH = 7.4): 2.2963436
• Log P: 2.3038056
• 摩尔折射率: 105.9463 cm^3
• 极化性: 39.166477 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.6
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3