5-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 313907
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C2CCN(Cc3cnc(nc3)NCC)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H31N5O/c1-4-19-18-20-9-16(10-21-18)13-22-7-5-17(6-8-22)23-11-14(2)24-15(3)12-23/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,19,20,21)/t14-,15+
• InChIKey: RZHDSEHOBCSZKR-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-N-ethylpyrimidin-2-amine
• 别名: 5-({4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.511085
• LogD (pH = 7.4): -0.24221219
• Log P: 1.1409601
• 摩尔折射率: 99.5166 cm^3
• 极化性: 37.74395 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.66
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5