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

• ChemBase编号: 738222
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1nccnc1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1cnccn1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N8O/c1-27(15-19-13-22-9-10-23-19)21(30)7-4-11-29-20(24-25-26-29)16-28-12-8-17-5-2-3-6-18(17)14-28/h2-3,5-6,9-10,13H,4,7-8,11-12,14-16H2,1H3
• InChIKey: KYIDOUCSFYPRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrazin-2-ylmethyl)-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-methyl-N-(pyrazin-2-ylmethyl)butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-(2-pyrazinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3078625
• LogD (pH = 7.4): 0.016413279
• Log P: 0.14630347
• 摩尔折射率: 126.2577 cm^3
• 极化性: 43.13646 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.65
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8