2-amino-6-cyclopropanecarbonyl-4-(3-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 579408
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C(=O)C2CC2)C3)[nH]c2c(c1C)cccc2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1[nH]c3c(c1C)cccc3)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H21N5O/c1-12-14-4-2-3-5-17(14)25-20(12)19-15(10-23)21(24)26-18-8-9-27(11-16(18)19)22(28)13-6-7-13/h2-5,13,25H,6-9,11H2,1H3,(H2,24,26)
• InChIKey: VOYBAKONGJKJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropanecarbonyl-4-(3-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropanecarbonyl-4-(3-methyl-1H-indol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(cyclopropylcarbonyl)-4-(3-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.641411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5729072
• LogD (pH = 7.4): 2.5743914
• Log P: 2.5744102
• 摩尔折射率: 108.7229 cm^3
• 极化性: 42.98008 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.85
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 2