5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 409247
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(N2CC(CC2)O)ccn1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H22N6O2/c1-22-14-4-3-12(9-15(14)23(2)18(22)26)10-20-17-19-7-5-16(21-17)24-8-6-13(25)11-24/h3-5,7,9,13,25H,6,8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: XERDBAKMBQVEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 14.51632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07167867
• LogD (pH = 7.4): 0.99512213
• Log P: 1.1485363
• 摩尔折射率: 101.2443 cm^3
• 极化性: 36.646088 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4