(3S,4S)-4-(dimethylamino)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 498145
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1C[C@@H]([C@H](C1)N(C)C)O
• InChI: InChI=1S/C17H29N5O2/c1-4-24-11-16-19-13-6-8-18-7-5-12(13)17(20-16)22-9-14(21(2)3)15(23)10-22/h14-15,18,23H,4-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: OAKZIUFDXNXIJU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169202
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.556481
• LogD (pH = 7.4): -2.5785594
• Log P: 0.6663372
• 摩尔折射率: 95.7084 cm^3
• 极化性: 36.371304 Å^3
• 极化表面积: 73.75 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: 2
• Log P: -1.32
• LOG S: 0.47
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5