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

• ChemBase编号: 350621
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc1CCN(Cc1c(C#N)cccc1)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C20H25N5O/c1-15-23-19-8-11-25(14-17-6-4-3-5-16(17)13-21)10-7-18(19)20(24-15)22-9-12-26-2/h3-6H,7-12,14H2,1-2H3,(H,22,23,24)
• InChIKey: NIGANLUJFUKKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.393522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4160555
• LogD (pH = 7.4): 2.1353045
• Log P: 2.5118577
• 摩尔折射率: 105.2612 cm^3
• 极化性: 38.92532 Å^3
• 极化表面积: 74.07 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.53
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 6