N-benzyl-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 524517
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12n(cnc2)CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H22N6/c1-2-5-16(6-3-1)9-21-19-22-10-17(11-23-19)13-24-7-4-8-25-15-20-12-18(25)14-24/h1-3,5-6,10-12,15H,4,7-9,13-14H2,(H,21,22,23)
• InChIKey: LYXIXFVPMPEPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrimidin-2-amine
• 别名: N-benzyl-5-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7803685
• LogD (pH = 7.4): 1.1283749
• Log P: 1.5052845
• 摩尔折射率: 101.2554 cm^3
• 极化性: 37.44058 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.43
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5