methyl 2-(4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)acetate

• ChemBase编号: 616278
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(c(cnc1NC1CCN(CC(=O)OC)CC1)C)N(C)C
• Canonical SMILES: COC(=O)CN1CCC(CC1)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11-9-16-15(18-14(11)19(2)3)17-12-5-7-20(8-6-12)10-13(21)22-4/h9,12H,5-8,10H2,1-4H3,(H,16,17,18)
• InChIKey: KBCWVDURVWONET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)acetate
• 别名: methyl (4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 15.995123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8900342
• LogD (pH = 7.4): 0.92003614
• Log P: 1.0679059
• 摩尔折射率: 88.9502 cm^3
• 极化性: 32.57755 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.09
• LOG S: -2.22
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6