1-cyclopropanecarbonyl-N-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]azepan-3-amine

• ChemBase编号: 514146
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)C2CC2)CC(Nc2nc(c3c(nc(cc3)C)C)ccn2)CCCC1
• Canonical SMILES: O=C(N1CCCCC(C1)Nc1nccc(n1)c1ccc(nc1C)C)C1CC1
• InChI: InChI=1S/C21H27N5O/c1-14-6-9-18(15(2)23-14)19-10-11-22-21(25-19)24-17-5-3-4-12-26(13-17)20(27)16-7-8-16/h6,9-11,16-17H,3-5,7-8,12-13H2,1-2H3,(H,22,24,25)
• InChIKey: UMTBUKFBSRPADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]azepan-3-amine
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]azepan-3-amine
• 别名: 1-(cyclopropylcarbonyl)-N-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 14.586863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7247859
• LogD (pH = 7.4): 2.2034924
• Log P: 2.2149115
• 摩尔折射率: 106.1541 cm^3
• 极化性: 41.42999 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4