(1-{3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

• ChemBase编号: 660268
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(c(c(nc1N)C)CC)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C16H29N5O/c1-3-14-12(2)19-16(17)20-15(14)18-7-5-9-21-8-4-6-13(10-21)11-22/h13,22H,3-11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: HUWLDUHYVBLKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol
• 别名: (1-{3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.429463
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.057512
• LogD (pH = 7.4): -1.3024216
• Log P: 0.95501274
• 摩尔折射率: 93.4377 cm^3
• 极化性: 34.175365 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -1.8
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7