1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 628315
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCN(C3Cc4c(C3)cccc4)CCC2)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N6/c1-17-21(16-27(2)26-17)22-8-9-24-23(25-22)29-11-5-10-28(12-13-29)20-14-18-6-3-4-7-19(18)15-20/h3-4,6-9,16,20H,5,10-15H2,1-2H3
• InChIKey: SIIAHRGJUNXICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-1,4-diazepane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12855932
• LogD (pH = 7.4): 1.5677904
• Log P: 3.4487405
• 摩尔折射率: 128.6189 cm^3
• 极化性: 45.232742 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.14
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3