1-[2-(cyclopropylmethyl)-4-[(oxolan-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 737056
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(C(=O)C)CC2)NCC1OCCC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCC1CCCO1)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-13(24)23-8-6-16-17(7-9-23)21-18(11-14-4-5-14)22-19(16)20-12-15-3-2-10-25-15/h14-15H,2-12H2,1H3,(H,20,21,22)
• InChIKey: SEVBFBYIPBWEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-4-[(oxolan-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-4-[(oxolan-2-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(cyclopropylmethyl)-N-(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: 18.561232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3205783
• LogD (pH = 7.4): 1.5833261
• Log P: 1.5879701
• 摩尔折射率: 98.3837 cm^3
• 极化性: 36.944683 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5