dimethyl[(5-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine

• ChemBase编号: 590204
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C19H29N7O/c1-23(2)14-17-10-18-15-24(4-3-5-26(18)22-17)13-16-11-20-19(21-12-16)25-6-8-27-9-7-25/h10-12H,3-9,13-15H2,1-2H3
• InChIKey: JRLMQVOBDJERDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.9441736
• LogD (pH = 7.4): 0.068291135
• Log P: 0.5430994
• 摩尔折射率: 119.0245 cm^3
• 极化性: 40.38193 Å^3
• 极化表面积: 62.55 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -1.88
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5