1-(cyclopropylmethyl)-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 346852
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C21H32N4/c1-16(2)21-15-23(10-6-11-24(21)13-18-8-9-18)14-19-20-7-4-5-12-25(20)17(3)22-19/h4-5,7,12,16,18,21H,6,8-11,13-15H2,1-3H3
• InChIKey: OTSJHUJQJPPEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1,4-diazepane
• 别名: 1-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.34943
• LogD (pH = 7.4): -0.80357313
• Log P: 2.5490658
• 摩尔折射率: 105.0698 cm^3
• 极化性: 41.303635 Å^3
• 极化表面积: 23.78 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 5