(1R,2R)-N1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N2,N2-dimethyl-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase编号: 599790
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(n2c(nc(c1)CC)ccn2)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CCc1cc(N[C@H]2[C@@H](Cc3c2cccc3)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H23N5/c1-4-14-12-18(24-17(21-14)9-10-20-24)22-19-15-8-6-5-7-13(15)11-16(19)23(2)3/h5-10,12,16,19,22H,4,11H2,1-3H3/t16-,19-/m1/s1
• InChIKey: SJRRILPMFPPVSM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N2,N2-dimethyl-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC传统名: (1R,2R)-N1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N2,N2-dimethyl-2,3-dihydro-1H-indene-1,2-diamine
• 别名: (1R,2R)-N~1~-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N~2~,N~2~-dimethyl-1,2-indanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2358569
• LogD (pH = 7.4): 1.371564
• Log P: 2.9494882
• 摩尔折射率: 107.7208 cm^3
• 极化性: 36.650906 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.23
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4