2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 441779
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H29N5O/c1-14-17(16-4-5-19-10-15(16)11-20-14)12-21-18(24)13-23-7-3-6-22(2)8-9-23/h11,19H,3-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: JPNLHFXYMOBFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.403821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.7864943
• LogD (pH = 7.4): -3.515302
• Log P: -0.77162623
• 摩尔折射率: 97.3119 cm^3
• 极化性: 37.53696 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.13
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4