4-{[2-(cyclopropylmethyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-imidazole

• ChemBase编号: 680457
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(Cc1nc[nH]c1)CC2)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1nc(CC2CC2)nc2c1CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H28N6/c1-2-8-26(7-1)20-17-5-9-25(13-16-12-21-14-22-16)10-6-18(17)23-19(24-20)11-15-3-4-15/h12,14-15H,1-11,13H2,(H,21,22)
• InChIKey: LUMQCGAVOLIEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopropylmethyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-{[2-(cyclopropylmethyl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-imidazole
• 别名: 2-(cyclopropylmethyl)-7-(1H-imidazol-4-ylmethyl)-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 12.908644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1945889
• LogD (pH = 7.4): 2.1281316
• Log P: 2.6782022
• 摩尔折射率: 104.6788 cm^3
• 极化性: 39.12614 Å^3
• 极化表面积: 60.94 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: 1.38
• LOG S: -1.94
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5