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

• ChemBase编号: 343723
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12c(ncnc1CCN(Cc1cn(nc1)C)CC2)NCc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(CC1)c(ncn2)NCc1cccnc1
• InChI: InChI=1S/C19H23N7/c1-25-12-16(11-24-25)13-26-7-4-17-18(5-8-26)22-14-23-19(17)21-10-15-3-2-6-20-9-15/h2-3,6,9,11-12,14H,4-5,7-8,10,13H2,1H3,(H,21,22,23)
• InChIKey: HWBVLJNJSKESLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.261082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7158525
• LogD (pH = 7.4): 0.15153247
• Log P: 1.0758749
• 摩尔折射率: 115.2308 cm^3
• 极化性: 38.2167 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: 0.18
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5