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

• ChemBase编号: 604766
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(=O)n(C2=CCN(c3nc(N4CC(CC4)O)ccn3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-15-8-12-25(13-15)18-5-9-21-19(23-18)24-10-6-14(7-11-24)26-17-4-2-1-3-16(17)22-20(26)28/h1-6,9,15,27H,7-8,10-13H2,(H,22,28)
• InChIKey: HFQVTLOBVAUULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-hydroxypyrrolidin-1-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-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[4-(3-hydroxypyrrolidin-1-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: 12.712985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59301126
• LogD (pH = 7.4): 1.6159269
• Log P: 1.7206569
• 摩尔折射率: 110.6546 cm^3
• 极化性: 39.35473 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3