4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 836744
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Nc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7/c19-18-22-16-3-9-20-8-2-15(16)17(23-18)24-11-4-14(5-12-24)6-13-25-10-1-7-21-25/h1,7,10,14,20H,2-6,8-9,11-13H2,(H2,19,22,23)
• InChIKey: MVACCJFTGAKXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.577894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0465853
• LogD (pH = 7.4): -0.588251
• Log P: 1.5837771
• 摩尔折射率: 112.766 cm^3
• 极化性: 37.307617 Å^3
• 极化表面积: 84.89 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: 0.84
• LOG S: -1.4
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4