2-methyl-6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 473183
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-20-14(10-16(23)21-11)12-4-7-22(8-5-12)17(24)13-3-6-19-15(9-13)18-2/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,18,19)(H,20,21,23)
• InChIKey: KTWBXHWWLOERCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[2-(methylamino)isonicotinoyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4281287
• LogD (pH = 7.4): 1.5172071
• Log P: 1.5184876
• 摩尔折射率: 93.251 cm^3
• 极化性: 33.92618 Å^3
• 极化表面积: 91.24 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: 2
• Log P: -0.65
• LOG S: -2.34
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3