2-{[2-cyclopropyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide

• ChemBase编号: 674685
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(nc2c(c1NCC(=O)N)CCN(C(=O)N1CCCC1)CC2)C1CC1
• Canonical SMILES: NC(=O)CNc1nc(nc2c1CCN(CC2)C(=O)N1CCCC1)C1CC1
• InChI: InChI=1S/C18H26N6O2/c19-15(25)11-20-17-13-5-9-24(18(26)23-7-1-2-8-23)10-6-14(13)21-16(22-17)12-3-4-12/h12H,1-11H2,(H2,19,25)(H,20,21,22)
• InChIKey: MVOVIWYBJOLDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-cyclopropyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide
• IUPAC传统名: 2-{[2-cyclopropyl-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide
• 别名: N~2~-[2-cyclopropyl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.238602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21095227
• LogD (pH = 7.4): 0.38502347
• Log P: 0.38776565
• 摩尔折射率: 99.4718 cm^3
• 极化性: 36.794777 Å^3
• 极化表面积: 104.45 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: 0.96
• LOG S: -2.63
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4