4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 831095
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(N2CCN(C3Cc4c(C3)cccc4)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-14-11-18(22-19(20)21-14)24-8-4-7-23(9-10-24)17-12-15-5-2-3-6-16(15)13-17/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: AJXGFSFKBNISKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.020851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1803946
• LogD (pH = 7.4): 0.45477143
• Log P: 2.7533362
• 摩尔折射率: 99.9652 cm^3
• 极化性: 36.820755 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.94
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2