5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(thiophen-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 704466
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCc2cscc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccsc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H30N4OS/c27-22(19-7-8-21(24-16-19)23-15-18-9-14-28-17-18)26-11-4-10-25(12-13-26)20-5-2-1-3-6-20/h7-9,14,16-17,20H,1-6,10-13,15H2,(H,23,24)
• InChIKey: GBPVNJMDEYVUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.022253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050633017
• LogD (pH = 7.4): 1.7060845
• Log P: 3.3320663
• 摩尔折射率: 116.9283 cm^3
• 极化性: 43.810543 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.01
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5