N4-cyclopentyl-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 752458
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(nc2c1CCN(Cc1c([nH]nc1C)C)CC2)N)NC1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H29N7/c1-12-16(13(2)25-24-12)11-26-9-7-15-17(8-10-26)22-19(20)23-18(15)21-14-5-3-4-6-14/h14H,3-11H2,1-2H3,(H,24,25)(H3,20,21,22,23)
• InChIKey: QQAZLJIZZMUHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopentyl-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclopentyl-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopentyl-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.046078
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4548439
• LogD (pH = 7.4): 1.0749927
• Log P: 1.9808916
• 摩尔折射率: 108.3599 cm^3
• 极化性: 39.06626 Å^3
• 极化表面积: 95.75 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: 3
• Log P: 3.08
• LOG S: -3.41
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4