(3R,4S)-4-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 700725
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H23N5O3/c25-17-13-27-12-16(17)23-5-2-6-24(8-7-23)19(26)15-10-21-18(22-11-15)14-3-1-4-20-9-14/h1,3-4,9-11,16-17,25H,2,5-8,12-13H2/t16-,17-/m0/s1
• InChIKey: XSAGWQLJTUALTJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-(4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1,4-diazepan-1-yl)tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0774722
• LogD (pH = 7.4): -0.6979689
• Log P: -0.5495768
• 摩尔折射率: 110.471 cm^3
• 极化性: 38.73203 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.0
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 3