1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-4-carbonitrile

• ChemBase编号: 789029
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(C#N)CC1
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N1CCC(CC1)C#N
• InChI: InChI=1S/C17H26N6O/c1-24-11-8-20-17-21-15-3-7-19-6-2-14(15)16(22-17)23-9-4-13(12-18)5-10-23/h13,19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: GFOZMYMAAZOHDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520751
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6019244
• LogD (pH = 7.4): -1.2601014
• Log P: 0.90460694
• 摩尔折射率: 96.7437 cm^3
• 极化性: 35.215904 Å^3
• 极化表面积: 86.1 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: 2
• Log P: -0.82
• LOG S: -0.17
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5