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

• ChemBase编号: 319578
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N[C@@H]2[C@H](c3c(C2)cccc3)N)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C22H31N5/c1-3-6-18-14-21(25-15(2)24-18)27-11-9-17(10-12-27)26-20-13-16-7-4-5-8-19(16)22(20)23/h4-5,7-8,14,17,20,22,26H,3,6,9-13,23H2,1-2H3/t20-,22-/m0/s1
• InChIKey: DOHPLKVAIWSURE-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-N2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC传统名: (1S,2S)-N2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1,2-diamine
• 别名: (1S,2S)-N~2~-[1-(2-methyl-6-propylpyrimidin-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): -2.4655392
• LogD (pH = 7.4): 0.88844883
• Log P: 3.3598063
• 摩尔折射率: 111.277 cm^3
• 极化性: 42.744576 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.15
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5