1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)piperidin-2-one

• ChemBase编号: 461864
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(nc2c(c1NCCN1C(=O)CCCC1)CCNCC2)NC1CC1
• Canonical SMILES: O=C1CCCCN1CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C18H28N6O/c25-16-3-1-2-11-24(16)12-10-20-17-14-6-8-19-9-7-15(14)22-18(23-17)21-13-4-5-13/h13,19H,1-12H2,(H2,20,21,22,23)
• InChIKey: PRJYBTNPFISYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)piperidin-2-one
• 别名: 1-(2-{[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 16.083662
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9893281
• LogD (pH = 7.4): -1.6030718
• Log P: 0.56793225
• 摩尔折射率: 101.102 cm^3
• 极化性: 37.000076 Å^3
• 极化表面积: 82.18 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: 3
• Log P: -0.5
• LOG S: -2.6
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6