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

• ChemBase编号: 675343
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H21N7O2/c1-10-8-13(24)21-15(19-10)18-6-5-17-14-16-4-2-12(20-14)22-7-3-11(23)9-22/h2,4,8,11,23H,3,5-7,9H2,1H3,(H,16,17,20)(H2,18,19,21,24)
• InChIKey: FBNNIYAHVIZCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102064
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.63889587
• LogD (pH = 7.4): -0.32894018
• Log P: -0.3154048
• 摩尔折射率: 93.2363 cm^3
• 极化性: 33.13734 Å^3
• 极化表面积: 114.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.3
• LOG S: -3.18
• 极化表面积: 119.06 Å^2
• 可自由旋转的化学键: 6