1-{2-amino-4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-ethoxyethan-1-one

• ChemBase编号: 751482
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nc(nc2c1CCN(C(=O)COCC)CC2)N)NC1CC=CC1
• Canonical SMILES: CCOCC(=O)N1CCc2c(CC1)nc(nc2NC1CC=CC1)N
• InChI: InChI=1S/C17H25N5O2/c1-2-24-11-15(23)22-9-7-13-14(8-10-22)20-17(18)21-16(13)19-12-5-3-4-6-12/h3-4,12H,2,5-11H2,1H3,(H3,18,19,20,21)
• InChIKey: FEKXVTBAVJKOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-[2-amino-4-(cyclopent-3-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone
• 别名: N~4~-cyclopent-3-en-1-yl-7-(ethoxyacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.71696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45502105
• LogD (pH = 7.4): 0.5969151
• Log P: 0.66896206
• 摩尔折射率: 96.9085 cm^3
• 极化性: 34.97395 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.38
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5