2-(ethoxymethyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 728778
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)NC(c1nccn1C)CCC
• InChI: InChI=1S/C19H30N6O/c1-4-6-16(19-21-11-12-25(19)3)23-18-14-7-9-20-10-8-15(14)22-17(24-18)13-26-5-2/h11-12,16,20H,4-10,13H2,1-3H3,(H,22,23,24)
• InChIKey: IRRKZNOMOVNMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.354868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6336502
• LogD (pH = 7.4): 0.08195579
• Log P: 2.1735594
• 摩尔折射率: 105.2008 cm^3
• 极化性: 39.430695 Å^3
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.13
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 8