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

• ChemBase编号: 405876
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(CCC)C)cc1
• Canonical SMILES: CCCN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H26N6O/c1-3-10-23(2)17-7-6-16(15-22-17)18(26)24-11-5-12-25(14-13-24)19-20-8-4-9-21-19/h4,6-9,15H,3,5,10-14H2,1-2H3
• InChIKey: MRGCKGSPXWIQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-propyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-propyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-propyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0929275
• LogD (pH = 7.4): 2.187519
• Log P: 2.1888728
• 摩尔折射率: 104.8119 cm^3
• 极化性: 38.197956 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5