N-[1-(pyrazin-2-yl)propan-2-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 723325
• 分子式: C22H28N8O
• 平均质量: 420.51072
• 单一同位素质量: 420.23860756
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cc1nccnc1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N8O/c1-17(13-20-14-23-9-10-24-20)25-22(31)7-4-11-30-21(26-27-28-30)16-29-12-8-18-5-2-3-6-19(18)15-29/h2-3,5-6,9-10,14,17H,4,7-8,11-13,15-16H2,1H3,(H,25,31)
• InChIKey: HUEJFZMWESXYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(pyrazin-2-yl)propan-2-yl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.905384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.87795234
• LogD (pH = 7.4): 0.44632494
• Log P: 0.57621515
• 摩尔折射率: 130.4792 cm^3
• 极化性: 44.976173 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.03
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 9