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

• ChemBase编号: 818387
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c([nH]nc1C)C)CNc1nc(nc2c1CCNCC2)COCC
• Canonical SMILES: CCOCc1nc(NCc2c(C)[nH]nc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H26N6O/c1-4-24-10-16-20-15-6-8-18-7-5-13(15)17(21-16)19-9-14-11(2)22-23-12(14)3/h18H,4-10H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: MIGKGZQXKWLBGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045599
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1265938
• LogD (pH = 7.4): -0.923736
• Log P: 1.1539618
• 摩尔折射率: 97.832 cm^3
• 极化性: 35.667656 Å^3
• 极化表面积: 87.75 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: 5
• 质子供体: 3
• Log P: 1.34
• LOG S: -1.75
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6