1-{[2-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 461529
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C20H25N5O2/c26-17-8-11-24(14-17)18-7-9-21-20(23-18)22-12-15-4-1-2-5-16(15)13-25-10-3-6-19(25)27/h1-2,4-5,7,9,17,26H,3,6,8,10-14H2,(H,21,22,23)
• InChIKey: VPAWHIKDRUDKAL-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}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 1-[2-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.510723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06149583
• LogD (pH = 7.4): 1.128283
• Log P: 1.2816681
• 摩尔折射率: 106.7849 cm^3
• 极化性: 39.1962 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6