4-[4-(ethylamino)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 683628
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c1(nc(ccn1)NCC)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C12H19N5O2/c1-3-13-10-4-5-14-12(15-10)17-7-6-16(2)9(8-17)11(18)19/h4-5,9H,3,6-8H2,1-2H3,(H,18,19)(H,13,14,15)
• InChIKey: GFDFGARBTDGNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethylamino)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(ethylamino)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[4-(ethylamino)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0160372
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5491004
• LogD (pH = 7.4): -1.9546936
• Log P: -1.9445614
• 摩尔折射率: 74.2328 cm^3
• 极化性: 26.90544 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -4.98
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4