4-hydroxy-2-(pyridin-3-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 347078
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(c(C(=O)NCC[C@H]2NCCC2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C16H19N5O2/c22-15(19-8-5-12-4-2-7-18-12)13-10-20-14(21-16(13)23)11-3-1-6-17-9-11/h1,3,6,9-10,12,18H,2,4-5,7-8H2,(H,19,22)(H,20,21,23)/t12-/m0/s1
• InChIKey: HGBZNEGSRLUVAJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-3-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(pyridin-3-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-3-yl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.633234
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0976908
• LogD (pH = 7.4): -1.8975974
• Log P: 0.6398918
• 摩尔折射率: 97.047 cm^3
• 极化性: 33.221172 Å^3
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.02
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 5