dimethyl[(5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine

• ChemBase编号: 598156
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c1(ncc(s1)CN1Cc2n(nc(c2)CN(C)C)CCC1)N1CCCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C18H28N6S/c1-21(2)12-15-10-16-13-22(6-5-9-24(16)20-15)14-17-11-19-18(25-17)23-7-3-4-8-23/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: USQGECIJKBRTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-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-(pyrrolidin-1-yl)-1,3-thiazol-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-(1-pyrrolidinyl)-1,3-thiazol-5-yl]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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.130474
• LogD (pH = 7.4): 1.5697609
• Log P: 1.8876039
• 摩尔折射率: 115.3465 cm^3
• 极化性: 39.24653 Å^3
• 极化表面积: 40.43 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: -0.17
• LOG S: -0.68
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5