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

• ChemBase编号: 325277
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)c2[nH]cc(c2)C)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-11-18(21-13-14)20(26)25-5-3-16(4-6-25)17-12-19(23-15(2)22-17)24-7-9-27-10-8-24/h11-13,16,21H,3-10H2,1-2H3
• InChIKey: OUMGUYYALKYELD-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-4-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(2-methyl-6-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.741102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7651434
• LogD (pH = 7.4): 2.1498334
• Log P: 2.157866
• 摩尔折射率: 106.1003 cm^3
• 极化性: 39.166603 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: -0.72
• LOG S: -2.59
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3