2-(ethoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 329655
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(COCC)nc2c1CCNCC2
• InChI: InChI=1S/C17H26N6O2/c1-3-25-11-16-20-15-5-7-18-6-4-14(15)17(21-16)19-9-12-8-13(10-24-2)23-22-12/h8,18H,3-7,9-11H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: CZXQSNRGXISRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 11.781791
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6341772
• LogD (pH = 7.4): -1.4337997
• Log P: 0.6434945
• 摩尔折射率: 99.0132 cm^3
• 极化性: 36.531044 Å^3
• 极化表面积: 96.98 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: 6
• 质子供体: 3
• Log P: 0.16
• LOG S: -2.17
• 极化表面积: 96.98 Å^2
• 可自由旋转的化学键: 8