4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 509103
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(N2CC(c3n(CC4CC4)ccn3)CCC2)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H29N7O/c21-20-23-17(25-8-10-28-11-9-25)12-18(24-20)26-6-1-2-16(14-26)19-22-5-7-27(19)13-15-3-4-15/h5,7,12,15-16H,1-4,6,8-11,13-14H2,(H2,21,23,24)
• InChIKey: LMIRXFOCBZXZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022661
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3393729
• LogD (pH = 7.4): 2.3086877
• Log P: 2.5205555
• 摩尔折射率: 111.8038 cm^3
• 极化性: 40.665184 Å^3
• 极化表面积: 85.33 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.06
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5