(1S,2S)-N2-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase编号: 439310
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1c(N2CCC(N[C@@H]3[C@H](c4c(C3)cccc4)N)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C22H31N5/c1-14(2)22-24-15(3)12-20(26-22)27-10-8-17(9-11-27)25-19-13-16-6-4-5-7-18(16)21(19)23/h4-7,12,14,17,19,21,25H,8-11,13,23H2,1-3H3/t19-,21-/m0/s1
• InChIKey: DRQPQZADJJQOOJ-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-N2-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC传统名: (1S,2S)-N2-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1,2-diamine
• 别名: (1S,2S)-N~2~-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]indane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.226087
• LogD (pH = 7.4): 1.0306314
• Log P: 3.4762285
• 摩尔折射率: 111.2505 cm^3
• 极化性: 42.74435 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 2.5
• LOG S: -2.99
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4