6-cyclopentyl-1-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 413135
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC2N(CC1)CCCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN2C(C1)CCCC2)C1CCCC1
• InChI: InChI=1S/C19H28N6/c1-23-18-16(12-20-23)19(22-17(21-18)14-6-2-3-7-14)25-11-10-24-9-5-4-8-15(24)13-25/h12,14-15H,2-11,13H2,1H3
• InChIKey: KGLPFFDZERDJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-cyclopentyl-1-methyl-4-{octahydropyrido[1,2-a]piperazin-2-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 2-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9028773
• LogD (pH = 7.4): 2.6823094
• Log P: 3.414467
• 摩尔折射率: 111.736 cm^3
• 极化性: 38.291332 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.19
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2