N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-N-(thiophen-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 397190
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(Cc2cscc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)Cc1ccsc1
• InChI: InChI=1S/C21H24N6OS/c1-25(15-17-6-13-29-16-17)19-5-4-18(14-24-19)20(28)26-9-3-10-27(12-11-26)21-22-7-2-8-23-21/h2,4-8,13-14,16H,3,9-12,15H2,1H3
• InChIKey: DXGXNENDJCDGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-N-(thiophen-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-N-(thiophen-3-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-N-(3-thienylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.727333
• LogD (pH = 7.4): 2.813242
• Log P: 2.8144574
• 摩尔折射率: 117.2577 cm^3
• 极化性: 42.768124 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: 1.82
• LOG S: -5.0
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5