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

• ChemBase编号: 643199
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)12-9-20-17-6-5-16(15-23-17)18(27)25-10-4-11-26(14-13-25)19-21-7-3-8-22-19/h3,5-8,15H,4,9-14H2,1-2H3,(H,20,23)
• InChIKey: HMMDOGVOPNMOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-N'-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3858294
• LogD (pH = 7.4): -0.68477535
• Log P: 0.69292116
• 摩尔折射率: 109.3236 cm^3
• 极化性: 39.726994 Å^3
• 极化表面积: 77.49 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: 1
• Log P: 0.92
• LOG S: -2.68
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6