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

• ChemBase编号: 409257
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(nc2c(c1NCc1n(nc(c1)C)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1nn(c(c1)CNc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C18H22N6O/c1-12-10-13(24(2)23-12)11-20-17-14-5-7-19-8-6-15(14)21-18(22-17)16-4-3-9-25-16/h3-4,9-10,19H,5-8,11H2,1-2H3,(H,20,21,22)
• InChIKey: UMHXQRHGXIAHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.030478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5914787
• LogD (pH = 7.4): -0.39328727
• Log P: 1.6873726
• 摩尔折射率: 119.7514 cm^3
• 极化性: 36.600105 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.98
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 4