N-(cyclopent-3-en-1-yl)-7-(furan-3-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 621484
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cocc1)CC2)NC1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC=CC1)C(=O)c1cocc1
• InChI: InChI=1S/C19H22N4O2/c1-13-20-17-7-10-23(19(24)14-8-11-25-12-14)9-6-16(17)18(21-13)22-15-4-2-3-5-15/h2-3,8,11-12,15H,4-7,9-10H2,1H3,(H,20,21,22)
• InChIKey: PDKYKIMESGGBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-7-(furan-3-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-7-(furan-3-carbonyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopent-3-en-1-yl-7-(3-furoyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.08236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8543184
• LogD (pH = 7.4): 2.2438092
• Log P: 2.2519684
• 摩尔折射率: 98.8684 cm^3
• 极化性: 35.620735 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3