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

• ChemBase编号: 511511
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-13-23(9-4-8-22(17)12-15-5-6-15)19(25)16-11-18-20-7-3-10-24(18)21-16/h3,7,10-11,14-15,17H,4-6,8-9,12-13H2,1-2H3
• InChIKey: NWZITGOVTLUXAU-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-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepane
• 别名: 2-{[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): -0.9676919
• LogD (pH = 7.4): 0.5107229
• Log P: 2.3285422
• 摩尔折射率: 108.5453 cm^3
• 极化性: 37.398357 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: 1.09
• LOG S: -2.62
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4