2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 364242
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(nc2c(c1c1ccc(cc1)OCCCN(C)C)CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OCCCN(C)C)CNCC2
• InChI: InChI=1S/C20H25N5O/c1-25(2)10-3-11-26-15-6-4-14(5-7-15)19-16(12-21)20(22)24-18-8-9-23-13-17(18)19/h4-7,23H,3,8-11,13H2,1-2H3,(H2,22,24)
• InChIKey: DPSZRRGPTLRCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.533573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.844232
• LogD (pH = 7.4): -2.0549326
• Log P: 1.5734203
• 摩尔折射率: 105.1003 cm^3
• 极化性: 41.028435 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.52
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6