6-{1-[(2-methyl-2H-indazol-3-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 705653
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(nn1C)cccc2)CN1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: Cn1nc2c(c1CN1CCCC(C1)c1nc[nH]c(=O)c1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-22-17(14-6-2-3-7-15(14)21-22)11-23-8-4-5-13(10-23)16-9-18(24)20-12-19-16/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,19,20,24)
• InChIKey: AUMVHERYKHGTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-methyl-2H-indazol-3-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(2-methylindazol-3-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(2-methyl-2H-indazol-3-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.562812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9239452
• LogD (pH = 7.4): -0.32214186
• Log P: 0.8583748
• 摩尔折射率: 105.5717 cm^3
• 极化性: 36.58987 Å^3
• 极化表面积: 62.52 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: 0.8
• LOG S: -2.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3