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

• ChemBase编号: 469006
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1ncc(cc1)C)C
• Canonical SMILES: CCOCc1nc(NC(c2ccc(cn2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5O/c1-4-25-12-18-23-17-8-10-20-9-7-15(17)19(24-18)22-14(3)16-6-5-13(2)11-21-16/h5-6,11,14,20H,4,7-10,12H2,1-3H3,(H,22,23,24)
• InChIKey: XQJIWPYCXZSHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.323174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8474448
• LogD (pH = 7.4): 0.36249462
• Log P: 2.4392152
• 摩尔折射率: 101.2594 cm^3
• 极化性: 38.034874 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 1.63
• LOG S: -0.77
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6