N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 752800
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(c(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cnc1c1cnccc1)O
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O3/c1-3-25-14-10-22(2)9-13(14)20-16(23)12-8-19-15(21-17(12)24)11-5-4-6-18-7-11/h4-8,13-14H,3,9-10H2,1-2H3,(H,20,23)(H,19,21,24)/t13-,14-/m0/s1
• InChIKey: ABUCMWPGRBBALB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751369
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.47036815
• LogD (pH = 7.4): 1.0907454
• Log P: 1.3539602
• 摩尔折射率: 103.4286 cm^3
• 极化性: 35.769684 Å^3
• 极化表面积: 100.47 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.24
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5