(2E)-N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 823468
• 分子式: C28H27N5O2S
• 平均质量: 497.61128
• 单一同位素质量: 497.18854613
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)Cn1cccn1)/C=C/c1cccs1
• InChI: InChI=1S/C28H27N5O2S/c1-20-26(17-30-27(34)9-8-24-7-3-14-36-24)25-10-13-32(19-23(25)16-29-20)28(35)22-6-2-5-21(15-22)18-33-12-4-11-31-33/h2-9,11-12,14-16H,10,13,17-19H2,1H3,(H,30,34)/b9-8+
• InChIKey: HWCSLDYBYCVGKK-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.053392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.14764
• LogD (pH = 7.4): 3.3158848
• Log P: 3.3185592
• 摩尔折射率: 154.0259 cm^3
• 极化性: 53.222942 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -7.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7