N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 453715
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: c12n(nc(c1)CNc1nc(C(F)(F)F)ccn1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N6/c1-2-6-24-7-3-8-25-13(11-24)9-12(23-25)10-21-15-20-5-4-14(22-15)16(17,18)19/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: MQIYSEKIPFFXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.64793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60482544
• LogD (pH = 7.4): 1.1334109
• Log P: 2.3279665
• 摩尔折射率: 102.0468 cm^3
• 极化性: 32.646664 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6