4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 710078
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N5O/c1-12-15(8-16(10-19)22(12)3)11-23-6-4-14(5-7-23)17-9-18(24)21-13(2)20-17/h8-9,14H,4-7,11H2,1-3H3,(H,20,21,24)
• InChIKey: MKMWMPIPVJAQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.694842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3816581
• LogD (pH = 7.4): 1.4087178
• Log P: 2.3976552
• 摩尔折射率: 94.9758 cm^3
• 极化性: 35.3375 Å^3
• 极化表面积: 77.97 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -0.65
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3