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

• ChemBase编号: 836450
• 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)NC(c1ncncc1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NC(c1ccncn1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N8O/c1-16(19-8-10-22-15-23-19)24-21(30)7-4-11-29-20(25-26-27-29)14-28-12-9-17-5-2-3-6-18(17)13-28/h2-3,5-6,8,10,15-16H,4,7,9,11-14H2,1H3,(H,24,30)
• InChIKey: BPTYVEFTUPRIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-4-yl)ethyl]-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-(pyrimidin-4-yl)ethyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[1-(4-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.17178
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45095924
• LogD (pH = 7.4): 0.87333494
• Log P: 1.0032262
• 摩尔折射率: 126.833 cm^3
• 极化性: 43.13963 Å^3
• 极化表面积: 101.72 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: 1
• Log P: 0.57
• LOG S: -3.06
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 8