N-(2-methoxyethyl)-N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 568207
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H26N6O2/c1-23(13-14-27-2)17-6-5-16(15-22-17)18(26)24-9-4-10-25(12-11-24)19-20-7-3-8-21-19/h3,5-8,15H,4,9-14H2,1-2H3
• InChIKey: HGPNVCFYFQLFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-(2-methoxyethyl)-N-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1709527
• LogD (pH = 7.4): 1.2612815
• Log P: 1.2625669
• 摩尔折射率: 106.5828 cm^3
• 极化性: 38.908295 Å^3
• 极化表面积: 74.69 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: 0
• Log P: 1.2
• LOG S: -2.93
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6