1-{1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 450782
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c1(=O)n(C2=CCN(c3nc(c4c(nn(c4C)C)C)ccn3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C22H23N7O/c1-14-20(15(2)27(3)26-14)18-8-11-23-21(24-18)28-12-9-16(10-13-28)29-19-7-5-4-6-17(19)25-22(29)30/h4-9,11H,10,12-13H2,1-3H3,(H,25,30)
• InChIKey: BBOBTVOJALPXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5494068
• LogD (pH = 7.4): 2.5518892
• Log P: 2.5519228
• 摩尔折射率: 130.4624 cm^3
• 极化性: 43.987823 Å^3
• 极化表面积: 79.18 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: 1.88
• LOG S: -3.74
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6