4-{4-[(2,3-dihydro-1-benzofuran-3-yl)amino]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 408931
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc(cc1N1CCC(NC2c3c(OC2)cccc3)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NC1COc2c1cccc2
• InChI: InChI=1S/C20H27N5O/c1-14-12-19(23-20(21-14)24(2)3)25-10-8-15(9-11-25)22-17-13-26-18-7-5-4-6-16(17)18/h4-7,12,15,17,22H,8-11,13H2,1-3H3
• InChIKey: VBDSPEORCGBDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,3-dihydro-1-benzofuran-3-yl)amino]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2,3-dihydro-1-benzofuran-3-ylamino)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-[4-(2,3-dihydro-1-benzofuran-3-ylamino)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0069692
• LogD (pH = 7.4): 0.7728534
• Log P: 2.769239
• 摩尔折射率: 105.3639 cm^3
• 极化性: 39.485584 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.41
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4