3-(4-hydroxyphenyl)-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]propanamide

• ChemBase编号: 349414
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CCc2ccc(cc2)O)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1)CCc1ccc(cc1)O
• InChI: InChI=1S/C23H25N5O2/c29-20-8-3-16(4-9-20)5-10-22(30)26-18-6-7-19(14-18)27-23-25-13-11-21(28-23)17-2-1-12-24-15-17/h1-4,8-9,11-13,15,18-19,29H,5-7,10,14H2,(H,26,30)(H,25,27,28)/t18-,19-/m0/s1
• InChIKey: RWLYPUVANIYFOY-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]propanamide
• 别名: 3-(4-hydroxyphenyl)-N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505265
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.572691
• LogD (pH = 7.4): 2.5954826
• Log P: 2.5992002
• 摩尔折射率: 115.9136 cm^3
• 极化性: 45.14556 Å^3
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.83
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7