1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-7-ethyl-3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one

• ChemBase编号: 863724
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c2n(c(n1)C)CCN(C2=O)CC)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCN1CCn2c(C1=O)c(nc2C)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C22H35N5O2/c1-5-24-11-12-27-16(4)23-19(20(27)22(24)29)21(28)26-10-6-9-25(13-17-7-8-17)18(14-26)15(2)3/h15,17-18H,5-14H2,1-4H3
• InChIKey: UXYLNWVSCADWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-7-ethyl-3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-7-ethyl-3-methyl-5H,6H-imidazo[1,5-a]pyrazin-8-one
• 别名: 1-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-7-ethyl-3-methyl-6,7-dihydroimidazo[1,5-a]pyrazin-8(5H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0364642
• LogD (pH = 7.4): -0.59168136
• Log P: 1.2803627
• 摩尔折射率: 114.6508 cm^3
• 极化性: 43.40735 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.67
• LOG S: -2.7
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5