[(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 319198
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN1CCOCC1)CC)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-16-9-17(20-18(19-16)21(2)3)23-11-14(15(12-23)13-24)10-22-5-7-25-8-6-22/h9,14-15,24H,4-8,10-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WEQWPKGPEGZELN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.193367
• LogD (pH = 7.4): 0.61833614
• Log P: 1.2067182
• 摩尔折射率: 102.0027 cm^3
• 极化性: 37.908325 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 0.97
• LOG S: -1.57
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6