1-{4-[({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 350432
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)CCC1)c1ccc(CNc2c3c(ncn2)CCNCC3)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H23N5O/c25-18-2-1-11-24(18)15-5-3-14(4-6-15)12-21-19-16-7-9-20-10-8-17(16)22-13-23-19/h3-6,13,20H,1-2,7-12H2,(H,21,22,23)
• InChIKey: CYNATWNMAGGRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-[4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}methyl)phenyl]pyrrolidin-2-one
• 别名: 1-{4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]phenyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.36923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.096618
• LogD (pH = 7.4): -0.99571854
• Log P: 1.0869455
• 摩尔折射率: 99.4512 cm^3
• 极化性: 36.946194 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4