1-[2-({[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 714596
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(cc(n1)C)NCc1nn2c(c1)CN(C(=O)C)CCC2)N1CCCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-14-10-18(22-19(21-14)24-6-3-4-7-24)20-12-16-11-17-13-25(15(2)27)8-5-9-26(17)23-16/h10-11H,3-9,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: NBKIJHYIMBFUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.184677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1053966
• LogD (pH = 7.4): 0.1749176
• Log P: 0.6515007
• 摩尔折射率: 118.3183 cm^3
• 极化性: 39.00298 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.44
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4