6-ethyl-2-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-4-amine

• ChemBase编号: 407226
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(cc(n1)CC)NCc1nn2c(c1)CNCCC2)N1CCCCC1
• Canonical SMILES: CCc1cc(NCc2cc3n(n2)CCCNC3)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H29N7/c1-2-15-12-18(23-19(22-15)25-8-4-3-5-9-25)21-13-16-11-17-14-20-7-6-10-26(17)24-16/h11-12,20H,2-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: VOTMVMRENYHVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-4-amine
• 别名: 6-ethyl-2-piperidin-1-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.152681
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3902776
• LogD (pH = 7.4): 0.55696744
• Log P: 2.186663
• 摩尔折射率: 117.9803 cm^3
• 极化性: 39.21895 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 2.95
• LOG S: -3.3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5