N-[4-(2-amino-3-cyano-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenyl]acetamide

• ChemBase编号: 389723
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCN1CCc2c(C1)c(c1ccc(cc1)NC(=O)C)c(c(n2)N)C#N
• InChI: InChI=1S/C19H21N5O/c1-3-24-9-8-17-16(11-24)18(15(10-20)19(21)23-17)13-4-6-14(7-5-13)22-12(2)25/h4-7H,3,8-9,11H2,1-2H3,(H2,21,23)(H,22,25)
• InChIKey: BMGFEDZOLMXCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-amino-3-cyano-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(2-amino-3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenyl]acetamide
• 别名: N-[4-(2-amino-3-cyano-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.172566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1839565
• LogD (pH = 7.4): 0.57855123
• Log P: 1.6300535
• 摩尔折射率: 100.6589 cm^3
• 极化性: 38.164307 Å^3
• 极化表面积: 95.04 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: 2.38
• LOG S: -3.94
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 3