N-(1H-1,3-benzodiazol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 618992
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c26-19(23-16-2-3-17-18(12-16)22-14-21-17)25-9-1-8-24(10-11-25)13-15-4-6-20-7-5-15/h2-7,12,14H,1,8-11,13H2,(H,21,22)(H,23,26)
• InChIKey: WMOMTHDFYVYXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-1H-benzimidazol-5-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.152908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3037835
• LogD (pH = 7.4): 0.6685341
• Log P: 1.0249009
• 摩尔折射率: 101.6728 cm^3
• 极化性: 39.35938 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.06
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3