1-[(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 705399
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H28N6O/c19-18-21-15-6-8-20-7-5-14(15)17(22-18)24-10-1-3-13(12-24)11-23-9-2-4-16(23)25/h13,20H,1-12H2,(H2,19,21,22)
• InChIKey: JVYJRTQSXYRABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.577488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1268363
• LogD (pH = 7.4): -1.6702162
• Log P: 0.5016798
• 摩尔折射率: 100.1824 cm^3
• 极化性: 37.0001 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.96
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3