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

• ChemBase编号: 606315
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N(CCn1nc(cc1C)C)C
• Canonical SMILES: CCc1nc(N(CCn2nc(cc2C)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6/c1-5-17-20-16-7-9-19-8-6-15(16)18(21-17)23(4)10-11-24-14(3)12-13(2)22-24/h12,19H,5-11H2,1-4H3
• InChIKey: PGOQHUHOKWRXIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90895367
• LogD (pH = 7.4): 0.30967602
• Log P: 2.4329824
• 摩尔折射率: 110.1841 cm^3
• 极化性: 36.656937 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.85
• LOG S: -2.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5