N-(2,5-dimethyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 503869
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(c(cc1C)CN1CCN(Cc2ccncc2)CCC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H29N5O/c1-16-13-20(17(2)25(16)22-18(3)26)15-24-10-4-9-23(11-12-24)14-19-5-7-21-8-6-19/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: YNHLRRMGUVSNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrol-1-yl)acetamide
• 别名: N-(2,5-dimethyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.825466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7322016
• LogD (pH = 7.4): -1.0263733
• Log P: 0.5489567
• 摩尔折射率: 107.3067 cm^3
• 极化性: 40.351295 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.55
• LOG S: -1.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5