N2-cyclopropyl-N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 397884
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(nc2c(c1NCc1n[nH]c(c1)COC)CCNCC2)NC1CC1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C17H25N7O/c1-25-10-13-8-12(23-24-13)9-19-16-14-4-6-18-7-5-15(14)21-17(22-16)20-11-2-3-11/h8,11,18H,2-7,9-10H2,1H3,(H,23,24)(H2,19,20,21,22)
• InChIKey: IKMFXFGWUSCBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.782357
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.9774382
• LogD (pH = 7.4): -1.6123527
• Log P: 0.5567286
• 摩尔折射率: 100.5378 cm^3
• 极化性: 36.24899 Å^3
• 极化表面积: 99.78 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: 4
• Log P: -1.08
• LOG S: -1.08
• 极化表面积: 99.78 Å^2
• 可自由旋转的化学键: 7