7-(4-methoxypyrimidin-2-yl)-N-[(2S)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 687055
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(N2CCc3c(ncnc3CC2)NC[C@H]2OCCC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCc2c(CC1)ncnc2NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H24N6O2/c1-25-16-4-7-19-18(23-16)24-8-5-14-15(6-9-24)21-12-22-17(14)20-11-13-3-2-10-26-13/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,20,21,22)/t13-/m0/s1
• InChIKey: PDDIZMQGXOSCKJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxypyrimidin-2-yl)-N-[(2S)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(4-methoxypyrimidin-2-yl)-N-[(2S)-oxolan-2-ylmethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(4-methoxypyrimidin-2-yl)-N-[(2S)-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: 19.369623
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6068763
• LogD (pH = 7.4): 1.9132961
• Log P: 1.9185122
• 摩尔折射率: 101.3993 cm^3
• 极化性: 36.829475 Å^3
• 极化表面积: 85.29 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 5