3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 453273
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1c(N2CCN(C(=O)C3CN(C(=O)N(C)C)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H29N7O2/c1-13-11-15(21-17(19)20-13)23-7-9-24(10-8-23)16(26)14-5-4-6-25(12-14)18(27)22(2)3/h11,14H,4-10,12H2,1-3H3,(H2,19,20,21)
• InChIKey: LGQPYWMBVQJCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-(2-amino-6-methyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0473006
• LogD (pH = 7.4): -0.899864
• Log P: -0.20928478
• 摩尔折射率: 105.3372 cm^3
• 极化性: 38.671345 Å^3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.48
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 2