1-[3-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 337514
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(=O)C(C)C)CC(CNc2nc(ccn2)NCC)CCC1
• Canonical SMILES: CCNc1ccnc(n1)NCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C16H27N5O/c1-4-17-14-7-8-18-16(20-14)19-10-13-6-5-9-21(11-13)15(22)12(2)3/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,17,18,19,20)
• InChIKey: KICXAKNSMOOJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[3-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: N~4~-ethyl-N~2~-[(1-isobutyrylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.901011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33246192
• LogD (pH = 7.4): 1.4075545
• Log P: 1.6247233
• 摩尔折射率: 91.7609 cm^3
• 极化性: 33.396954 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.1
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6