N-ethyl-N-methyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase编号: 624140
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C(=O)(c1cnc(N2CCN(Cc3sccc3)CCC2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-21(2)19(24)16-7-8-18(20-14-16)23-10-5-9-22(11-12-23)15-17-6-4-13-25-17/h4,6-8,13-14H,3,5,9-12,15H2,1-2H3
• InChIKey: BTUMMVUVTVVJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30796653
• LogD (pH = 7.4): 1.4271791
• Log P: 2.657309
• 摩尔折射率: 104.6816 cm^3
• 极化性: 39.01812 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.72
• LOG S: -3.28
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5