1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile

• ChemBase编号: 682963
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(C#N)CCC1
• Canonical SMILES: COCCNc1nc(N2CCCC(C2)C#N)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H26N6O/c1-24-10-8-20-17-21-15-5-7-19-6-4-14(15)16(22-17)23-9-2-3-13(11-18)12-23/h13,19H,2-10,12H2,1H3,(H,20,21,22)
• InChIKey: XINXGMDCLMFWMJ-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-3-carbonitrile
• IUPAC传统名: 1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• 别名: 1-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.235469
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1251824
• LogD (pH = 7.4): -1.0428692
• Log P: 1.0605145
• 摩尔折射率: 96.5897 cm^3
• 极化性: 35.210857 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: -0.79
• LOG S: -0.19
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5