2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-cyclopropylacetamide

• ChemBase编号: 687625
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C18H27N5O/c24-16(21-13-5-6-13)11-20-18-14-7-9-19-10-8-15(14)22-17(23-18)12-3-1-2-4-12/h12-13,19H,1-11H2,(H,21,24)(H,20,22,23)
• InChIKey: DADUGMVJFIUQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-cyclopropylacetamide
• IUPAC传统名: 2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-cyclopropylacetamide
• 别名: N~2~-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N~1~-cyclopropylglycinamide

理论计算性质

JChem

• Acid pKa: 15.192395
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7149725
• LogD (pH = 7.4): -0.51862407
• Log P: 1.6028268
• 摩尔折射率: 95.2047 cm^3
• 极化性: 35.776516 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 0.71
• LOG S: -2.21
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5