3-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 323533
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(nc2c(c1NCCC(=O)N1CCOCC1)CCNCC2)C1CC1
• Canonical SMILES: O=C(N1CCOCC1)CCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H27N5O2/c24-16(23-9-11-25-12-10-23)5-8-20-18-14-3-6-19-7-4-15(14)21-17(22-18)13-1-2-13/h13,19H,1-12H2,(H,20,21,22)
• InChIKey: LIZIAFGUORXJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(morpholin-4-yl)propan-1-one
• 别名: 2-cyclopropyl-N-(3-morpholin-4-yl-3-oxopropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.863363
• LogD (pH = 7.4): -1.6632768
• Log P: 0.4603402
• 摩尔折射率: 97.4621 cm^3
• 极化性: 36.48755 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5