N-cyclopropyl-3-[5-(2,6-dimethylpyrimidine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 531192
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)c1nc(nc(c1)C)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCCN(C2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H26N6O2/c1-13-10-18(22-14(2)21-13)20(28)25-8-3-9-26-17(12-25)11-16(24-26)6-7-19(27)23-15-4-5-15/h10-11,15H,3-9,12H2,1-2H3,(H,23,27)
• InChIKey: XYXKCEHDTQSASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(2,6-dimethylpyrimidine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(2,6-dimethylpyrimidine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.159032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11040615
• LogD (pH = 7.4): 0.11055531
• Log P: 0.11055722
• 摩尔折射率: 116.1428 cm^3
• 极化性: 39.513622 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.36
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5