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

• ChemBase编号: 754202
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(nc(cc1N1CCC(N[C@@H]2[C@H](c3c(C2)cccc3)N)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C21H30N6/c1-14-12-19(25-21(23-14)26(2)3)27-10-8-16(9-11-27)24-18-13-15-6-4-5-7-17(15)20(18)22/h4-7,12,16,18,20,24H,8-11,13,22H2,1-3H3/t18-,20-/m0/s1
• InChIKey: JCFRAHGADGRDHR-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7653818
• LogD (pH = 7.4): -0.43673015
• Log P: 2.401107
• 摩尔折射率: 111.7993 cm^3
• 极化性: 42.108 Å^3
• 极化表面积: 70.31 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: 2.75
• LOG S: -3.21
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4