1-({2-methyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase编号: 560904
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1n(ccn1)CCC)CC2)NCC(O)C
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(CC1)nc(nc2NCC(O)C)C
• InChI: InChI=1S/C19H30N6O/c1-4-8-25-11-7-20-18(25)13-24-9-5-16-17(6-10-24)22-15(3)23-19(16)21-12-14(2)26/h7,11,14,26H,4-6,8-10,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: NMAJVAWULDNUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1-({2-methyl-7-[(1-propylimidazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• 别名: 1-({2-methyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.280154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46926075
• LogD (pH = 7.4): 1.2687278
• Log P: 1.5848995
• 摩尔折射率: 105.6583 cm^3
• 极化性: 39.285847 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.35
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7