1-(cyclopropylmethyl)-6-{[(3-methoxyphenyl)methyl](methyl)amino}-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 455895
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(c(=O)[nH]c(nc1=O)N(Cc1cc(OC)ccc1)C)ncn2CC1CC1
• Canonical SMILES: COc1cccc(c1)CN(c1[nH]c(=O)c2c(c(=O)n1)n(cn2)CC1CC1)C
• InChI: InChI=1S/C19H21N5O3/c1-23(9-13-4-3-5-14(8-13)27-2)19-21-17(25)15-16(18(26)22-19)24(11-20-15)10-12-6-7-12/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,21,22,25,26)
• InChIKey: ZJQCILCWEZDJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-{[(3-methoxyphenyl)methyl](methyl)amino}-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 1-(cyclopropylmethyl)-6-{[(3-methoxyphenyl)methyl](methyl)amino}-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 1-(cyclopropylmethyl)-6-[(3-methoxybenzyl)(methyl)amino]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.604068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2642024
• LogD (pH = 7.4): 1.261836
• Log P: 1.2642328
• 摩尔折射率: 99.9807 cm^3
• 极化性: 37.256275 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.6
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6