N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 752040
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(nc2c(c1NCc1n[nH]c3c1CCC3)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1n[nH]c2c1CCC2)c1ccco1
• InChI: InChI=1S/C19H22N6O/c1-3-12-15(4-1)24-25-16(12)11-21-18-13-6-8-20-9-7-14(13)22-19(23-18)17-5-2-10-26-17/h2,5,10,20H,1,3-4,6-9,11H2,(H,24,25)(H,21,22,23)
• InChIKey: DOSMBPAJYUGYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.415025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86445415
• LogD (pH = 7.4): 0.3330634
• Log P: 2.4136474
• 摩尔折射率: 112.4569 cm^3
• 极化性: 37.71747 Å^3
• 极化表面积: 91.66 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: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -1.46
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 4