[(3R,4R)-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 485625
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C16H25N5O3/c1-17-16-18-6-12(7-19-16)15(23)21-9-13(14(10-21)11-22)8-20-2-4-24-5-3-20/h6-7,13-14,22H,2-5,8-11H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: XTQHVZVRKJJHEE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.27211
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.274613
• LogD (pH = 7.4): -1.8427929
• Log P: -1.6649625
• 摩尔折射率: 92.6792 cm^3
• 极化性: 34.213757 Å^3
• 极化表面积: 90.82 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: 2
• Log P: -3.0
• LOG S: -0.39
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5