1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 694744
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-13-23(9-4-8-22(17)12-15-5-6-15)19(25)16-11-21-24-10-3-7-20-18(16)24/h3,7,10-11,14-15,17H,4-6,8-9,12-13H2,1-2H3
• InChIKey: VJQGZOQMNOPBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4189849
• LogD (pH = 7.4): -0.0692536
• Log P: 1.9426919
• 摩尔折射率: 108.9173 cm^3
• 极化性: 37.39838 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.33
• LOG S: -3.28
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4