4-(3-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 665615
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: n12nc(cc1CNCCC2)CNc1nc(c2cc(Cl)ccc2)ccn1
• Canonical SMILES: Clc1cccc(c1)c1ccnc(n1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19ClN6/c19-14-4-1-3-13(9-14)17-5-7-21-18(23-17)22-11-15-10-16-12-20-6-2-8-25(16)24-15/h1,3-5,7,9-10,20H,2,6,8,11-12H2,(H,21,22,23)
• InChIKey: HIGCJAROROJTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(3-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-2-amine
• 别名: 4-(3-chlorophenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.878653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45516366
• LogD (pH = 7.4): 1.1818353
• Log P: 2.4390097
• 摩尔折射率: 111.4468 cm^3
• 极化性: 38.810246 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.32
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4