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

• ChemBase编号: 392842
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N[C@@H]2[C@H](c3c(C2)cccc3)N)CC1
• Canonical SMILES: Cc1nc2sccc2c(n1)N1CCC(CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C21H25N5S/c1-13-23-20(17-8-11-27-21(17)24-13)26-9-6-15(7-10-26)25-18-12-14-4-2-3-5-16(14)19(18)22/h2-5,8,11,15,18-19,25H,6-7,9-10,12,22H2,1H3/t18-,19-/m0/s1
• InChIKey: DYHVFAIFYVENJC-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3410096
• LogD (pH = 7.4): 0.92951554
• Log P: 3.3030703
• 摩尔折射率: 110.7503 cm^3
• 极化性: 42.8005 Å^3
• 极化表面积: 67.07 Å^2