2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 834332
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(CN2CCCC2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C21H25N5O/c1-27-19-5-4-14(10-15(19)13-26-8-2-3-9-26)20-16(11-22)21(23)25-18-6-7-24-12-17(18)20/h4-5,10,24H,2-3,6-9,12-13H2,1H3,(H2,23,25)
• InChIKey: XPFAUZSEEIEZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1-pyrrolidinylmethyl)phenyl]-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): -4.3217134
• LogD (pH = 7.4): -1.2972295
• Log P: 1.8420103
• 摩尔折射率: 108.2995 cm^3
• 极化性: 42.132965 Å^3
• 极化表面积: 87.2 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: 1.8
• LOG S: -2.64
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4