1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 523139
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H22N6O2/c1-11-9-12(2)22(16(24)19-11)8-6-18-15-17-5-3-14(20-15)21-7-4-13(23)10-21/h3,5,9,13,23H,4,6-8,10H2,1-2H3,(H,17,18,20)
• InChIKey: GLQFZRMANMASRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.724461
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2092022
• LogD (pH = 7.4): -0.13821526
• Log P: 0.02579334
• 摩尔折射率: 94.7652 cm^3
• 极化性: 33.814194 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.18
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5