5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 356618
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cnc(nc1)NCC)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cnc(nc1)NCC)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-3-23-21-24-13-18(14-25-21)15-26-7-5-19-12-20(27-8-10-29-11-9-27)4-6-22(19,16-26)17-28-2/h13-14,19-20H,3-12,15-17H2,1-2H3,(H,23,24,25)/t19-,20-,22+/m1/s1
• InChIKey: MHFKKARCIRPTSE-SJBKTWHCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: N-ethyl-5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.858949
• LogD (pH = 7.4): -0.4021028
• Log P: 1.2711575
• 摩尔折射率: 118.1102 cm^3
• 极化性: 45.07519 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.63
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 7