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

• ChemBase编号: 448120
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc2c1CCNCC2)c1ccncc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C21H27N7/c1-14-12-16(3)28(27-14)13-15(2)24-21-18-6-10-23-11-7-19(18)25-20(26-21)17-4-8-22-9-5-17/h4-5,8-9,12,15,23H,6-7,10-11,13H2,1-3H3,(H,24,25,26)
• InChIKey: RGNFRRLHASZOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.290224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1415623
• LogD (pH = 7.4): 0.04649135
• Log P: 2.158288
• 摩尔折射率: 134.371 cm^3
• 极化性: 42.432076 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.77
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5