1-(7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine

• ChemBase编号: 384486
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCc2c(N3CCCC3)ncnc2CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(CC1)c(ncn2)N1CCCC1
• InChI: InChI=1S/C19H24N6O/c26-19(17-13-4-3-5-16(13)22-23-17)25-10-6-14-15(7-11-25)20-12-21-18(14)24-8-1-2-9-24/h12H,1-11H2,(H,22,23)
• InChIKey: YARHOVBEVSYTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine
• IUPAC传统名: 1-(7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine
• 别名: 4-pyrrolidin-1-yl-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 13.9449835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9555384
• LogD (pH = 7.4): 2.000087
• Log P: 2.0006864
• 摩尔折射率: 102.2047 cm^3
• 极化性: 36.85403 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.33
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2