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

• ChemBase编号: 491658
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(nc(nc2c1CCNCC2)N)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H30N6O/c1-22(11-13-5-8-23(12-13)9-10-24-2)16-14-3-6-19-7-4-15(14)20-17(18)21-16/h13,19H,3-12H2,1-2H3,(H2,18,20,21)
• InChIKey: ZYASCWGGZTXQTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.58183
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.241747
• LogD (pH = 7.4): -3.236825
• Log P: 0.5562383
• 摩尔折射率: 99.4584 cm^3
• 极化性: 36.88742 Å^3
• 极化表面积: 79.54 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: 0.29
• LOG S: -0.88
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6