N4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine

• ChemBase编号: 717885
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2ncnc(c2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5/c19-17-10-18(21-12-20-17)22-15-6-3-7-23(11-15)16-8-13-4-1-2-5-14(13)9-16/h1-2,4-5,10,12,15-16H,3,6-9,11H2,(H3,19,20,21,22)
• InChIKey: OIXMLYNWXIOSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4,6-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.162575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9119661
• LogD (pH = 7.4): 0.6839153
• Log P: 2.4795017
• 摩尔折射率: 95.8212 cm^3
• 极化性: 35.052402 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.33
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3