3-{[2-(4-cyclohexyl-1,4-diazepan-1-yl)pyrimidin-4-yl](methyl)amino}propane-1,2-diol

• ChemBase编号: 575050
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1c(N2CCN(C3CCCCC3)CCC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCCN(CC1)C1CCCCC1)C)O
• InChI: InChI=1S/C19H33N5O2/c1-22(14-17(26)15-25)18-8-9-20-19(21-18)24-11-5-10-23(12-13-24)16-6-3-2-4-7-16/h8-9,16-17,25-26H,2-7,10-15H2,1H3
• InChIKey: GRXFCKKIMIVIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-cyclohexyl-1,4-diazepan-1-yl)pyrimidin-4-yl](methyl)amino}propane-1,2-diol
• IUPAC传统名: 3-{[2-(4-cyclohexyl-1,4-diazepan-1-yl)pyrimidin-4-yl](methyl)amino}propane-1,2-diol
• 别名: 3-[[2-(4-cyclohexyl-1,4-diazepan-1-yl)-4-pyrimidinyl](methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.984923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8565661
• LogD (pH = 7.4): -0.14735107
• Log P: 1.9249796
• 摩尔折射率: 106.0235 cm^3
• 极化性: 39.75218 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.19
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6