1-cyclopentyl-4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 504348
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(N2CC(=O)N(CC2)C2CCCC2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-11-18(23-20(21-14)22-15-5-4-8-17(26)12-15)24-9-10-25(19(27)13-24)16-6-2-3-7-16/h4-5,8,11-12,16,26H,2-3,6-7,9-10,13H2,1H3,(H,21,22,23)
• InChIKey: YRZNWPSIHNMYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-2-one

理论计算性质

Provided by Chembridge

• Log P: 1.8
• LOG S: -4.22
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 104.6134 cm^3
• 极化性: 39.1084 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.630652
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9845631
• LogD (pH = 7.4): 2.943824
• Log P: 3.0003233