N4-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 461318
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1c(c(cnc1N)C)NCC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1cnc(nc1NCC1CCN(CC1)C1CCCC1)N
• InChI: InChI=1S/C16H27N5/c1-12-10-19-16(17)20-15(12)18-11-13-6-8-21(9-7-13)14-4-2-3-5-14/h10,13-14H,2-9,11H2,1H3,(H3,17,18,19,20)
• InChIKey: OVWAIRLLBLQVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.647995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4277833
• LogD (pH = 7.4): -0.6674927
• Log P: 2.3223612
• 摩尔折射率: 89.5995 cm^3
• 极化性: 32.904205 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.71
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4