2-cyclopentyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 458292
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H30N6/c1-13(11-16-12-14(2)25-26-16)22-20-17-7-9-21-10-8-18(17)23-19(24-20)15-5-3-4-6-15/h12-13,15,21H,3-11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: CCQFHJCGPYRDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopentyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.187128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.53288543
• LogD (pH = 7.4): 0.6692053
• Log P: 2.7920756
• 摩尔折射率: 107.2432 cm^3
• 极化性: 39.69123 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 2.91
• LOG S: -3.26
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5