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

• ChemBase编号: 757067
• 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)CN1CC(CC1)N(C)C
• Canonical SMILES: O=C(CN1CCC(C1)N(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H29N5O/c1-13-17(16-4-6-19-8-14(16)9-20-13)10-21-18(24)12-23-7-5-15(11-23)22(2)3/h9,15,19H,4-8,10-12H2,1-3H3,(H,21,24)
• InChIKey: LFQTVZLZODUWIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.03327
• LogD (pH = 7.4): -3.9827418
• Log P: -0.71185917
• 摩尔折射率: 96.9821 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -0.94
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5