2-methyl-6-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 522334
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17(12-19(26)23-14)16-5-4-10-25(13-16)18-11-15(6-7-21-18)20(27)24-8-2-3-9-24/h6-7,11-12,16H,2-5,8-10,13H2,1H3,(H,22,23,26)
• InChIKey: WFCWNEKYSASWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6292129
• LogD (pH = 7.4): 2.6845345
• Log P: 2.6852922
• 摩尔折射率: 104.8728 cm^3
• 极化性: 38.636913 Å^3
• 极化表面积: 82.45 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: -0.53
• LOG S: -2.74
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3