2-amino-4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 388117
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)OC)CN(CC)CC)C#N
• Canonical SMILES: CCN(Cc1cc(ccc1OC)c1c(C#N)c(N)nc2c1CNCC2)CC
• InChI: InChI=1S/C21H27N5O/c1-4-26(5-2)13-15-10-14(6-7-19(15)27-3)20-16(11-22)21(23)25-18-8-9-24-12-17(18)20/h6-7,10,24H,4-5,8-9,12-13H2,1-3H3,(H2,23,25)
• InChIKey: YKTPFCCNKLAHLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9967203
• LogD (pH = 7.4): -0.9642119
• Log P: 2.1498287
• 摩尔折射率: 110.2557 cm^3
• 极化性: 42.869797 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: 2.66
• LOG S: -3.39
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6