[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(ethylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 851131
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C15H25N5O2/c1-4-16-15-17-5-11(6-18-15)14(22)20-8-12(7-19(2)3)13(9-20)10-21/h5-6,12-13,21H,4,7-10H2,1-3H3,(H,16,17,18)/t12-,13-/m1/s1
• InChIKey: GIOHLXFYTWCRRS-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3831844
• LogD (pH = 7.4): -2.9003592
• Log P: -1.0896541
• 摩尔折射率: 88.3533 cm^3
• 极化性: 32.37377 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.07
• LOG S: -0.98
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6