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

• ChemBase编号: 422688
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(nc2c1CCNCC2)COCC
• Canonical SMILES: CCOCc1nc(NCc2c(C)nn(c2C)CC)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H30N6O/c1-5-25-14(4)16(13(3)24-25)11-21-19-15-7-9-20-10-8-17(15)22-18(23-19)12-26-6-2/h20H,5-12H2,1-4H3,(H,21,22,23)
• InChIKey: KIQIMOXTOBBPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.878937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7403388
• LogD (pH = 7.4): -0.5383538
• Log P: 1.5393327
• 摩尔折射率: 117.7966 cm^3
• 极化性: 39.265724 Å^3
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.27
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7