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

• ChemBase编号: 705970
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCCc1c([nH]nc1C)C
• Canonical SMILES: CCc1nc(NCCCc2c(C)n[nH]c2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6/c1-4-17-21-16-8-11-19-10-7-15(16)18(22-17)20-9-5-6-14-12(2)23-24-13(14)3/h19H,4-11H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: FLMNFCMPYXWFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.41042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9791518
• LogD (pH = 7.4): 0.24877234
• Log P: 2.3772562
• 摩尔折射率: 100.6129 cm^3
• 极化性: 36.65989 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -2.74
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6