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

• ChemBase编号: 820334
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNc1nc(nc2c1CCNCC2)c1ccccc1)C
• InChI: InChI=1S/C20H24N6/c1-14-12-16(26(2)25-14)13-22-20-17-8-10-21-11-9-18(17)23-19(24-20)15-6-4-3-5-7-15/h3-7,12,21H,8-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: CBLWMOKRMQZZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.34173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66690576
• LogD (pH = 7.4): 0.5176851
• Log P: 2.6317766
• 摩尔折射率: 127.3605 cm^3
• 极化性: 39.726994 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.77
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4