7-(furan-2-carbonyl)-2-methyl-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 595842
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1occc1)CC2)NC[C@@H]1OCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC[C@H]1CCCO1)C(=O)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-13-21-16-7-9-23(19(24)17-5-3-11-26-17)8-6-15(16)18(22-13)20-12-14-4-2-10-25-14/h3,5,11,14H,2,4,6-10,12H2,1H3,(H,20,21,22)/t14-/m1/s1
• InChIKey: WBUPSFDPLATULJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-carbonyl)-2-methyl-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-2-carbonyl)-2-methyl-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-furoyl)-2-methyl-N-[(2R)-tetrahydrofuran-2-ylmethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.607569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0641205
• LogD (pH = 7.4): 1.4581668
• Log P: 1.4664901
• 摩尔折射率: 99.4708 cm^3
• 极化性: 36.588154 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.86
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4