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

• ChemBase编号: 562932
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(nc2c(c1NCc1cn(nc1)CCC)CCNCC2)c1occc1
• Canonical SMILES: CCCn1ncc(c1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-2-9-25-13-14(12-22-25)11-21-18-15-5-7-20-8-6-16(15)23-19(24-18)17-4-3-10-26-17/h3-4,10,12-13,20H,2,5-9,11H2,1H3,(H,21,23,24)
• InChIKey: UURYJZPNQMAYGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.849695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8241304
• LogD (pH = 7.4): 0.37306935
• Log P: 2.4540102
• 摩尔折射率: 124.555 cm^3
• 极化性: 38.51958 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.29
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 6