2-amino-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 322686
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CCN(Cc3c(cc4c(c3)CCC4)OC)CC2)cc(nc1N)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H25N5O2/c1-26-16-10-14-4-2-3-13(14)9-15(16)12-23-5-7-24(8-6-23)17-11-18(25)22-19(20)21-17/h9-11H,2-8,12H2,1H3,(H3,20,21,22,25)
• InChIKey: BPRZABKUMJFOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7386017
• LogD (pH = 7.4): 3.1482024
• Log P: 3.3145962
• 摩尔折射率: 104.4123 cm^3
• 极化性: 38.18053 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.47
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4