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

• ChemBase编号: 646276
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(cc(n1)C)CNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCc2cc(nn2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H26N6O/c1-4-24-11-16-20-15-6-8-18-7-5-14(15)17(21-16)19-10-13-9-12(2)22-23(13)3/h9,18H,4-8,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: SPTSQJVBCOEJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-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: 18.09169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.369852
• LogD (pH = 7.4): -1.1687329
• Log P: 0.9086512
• 摩尔折射率: 107.7758 cm^3
• 极化性: 35.66636 Å^3
• 极化表面积: 76.89 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: 2
• Log P: 0.73
• LOG S: -1.23
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 6