4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 614885
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1c(cc(nc1N)N1CCC(c2n(ccn2)CCOC)CC1)N1CCOCC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C19H29N7O2/c1-27-11-8-26-7-4-21-18(26)15-2-5-24(6-3-15)16-14-17(23-19(20)22-16)25-9-12-28-13-10-25/h4,7,14-15H,2-3,5-6,8-13H2,1H3,(H2,20,22,23)
• InChIKey: LWOWUZBTQOABBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.023638
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6736974
• LogD (pH = 7.4): 1.3021773
• Log P: 1.5370953
• 摩尔折射率: 111.0593 cm^3
• 极化性: 40.26739 Å^3
• 极化表面积: 94.56 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: 0.32
• LOG S: -3.61
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6