2-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-6-[1-(propan-2-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 639584
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1nc(cc(=O)[nH]1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)c1cc(=O)[nH]c(n1)Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C22H29N5O/c1-14(2)26-7-5-17(6-8-26)18-11-22(28)25-21(24-18)12-27-13-23-19-9-15(3)16(4)10-20(19)27/h9-11,13-14,17H,5-8,12H2,1-4H3,(H,24,25,28)
• InChIKey: USKQPKMVFFYCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-6-[1-(propan-2-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-6-(1-isopropylpiperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-6-(1-isopropylpiperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1617072
• LogD (pH = 7.4): 0.66885793
• Log P: 1.951737
• 摩尔折射率: 113.2452 cm^3
• 极化性: 43.887173 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4