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

• ChemBase编号: 735291
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCc1cn(nc1)CC)CCNCC2)c1cnccc1
• Canonical SMILES: CCn1ncc(c1)CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H23N7/c1-2-26-13-14(11-23-26)10-22-19-16-5-8-20-9-6-17(16)24-18(25-19)15-4-3-7-21-12-15/h3-4,7,11-13,20H,2,5-6,8-10H2,1H3,(H,22,24,25)
• InChIKey: QWOHJVGUOLOKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.12397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6254122
• LogD (pH = 7.4): -0.43493623
• Log P: 1.6714381
• 摩尔折射率: 125.4832 cm^3
• 极化性: 38.904434 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 1.19
• LOG S: -1.75
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5