7-(5-methoxyfuran-2-carbonyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 785104
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(nc2c1CCN(C(=O)c1oc(cc1)OC)CC2)N)N1CCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(CC1)nc(nc2N1CCCC1)N
• InChI: InChI=1S/C18H23N5O3/c1-25-15-5-4-14(26-15)17(24)23-10-6-12-13(7-11-23)20-18(19)21-16(12)22-8-2-3-9-22/h4-5H,2-3,6-11H2,1H3,(H2,19,20,21)
• InChIKey: MPWFRPXMFDAXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methoxyfuran-2-carbonyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 7-(5-methoxyfuran-2-carbonyl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 7-(5-methoxy-2-furoyl)-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.698614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32387185
• LogD (pH = 7.4): 1.32041
• Log P: 1.3805995
• 摩尔折射率: 98.7304 cm^3
• 极化性: 35.975098 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3