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

• ChemBase编号: 779463
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(=O)cccc1C)CCCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Cc1cccc(=O)n1CCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H23N5O/c1-13-4-2-5-16(23)22(13)11-3-8-19-17-14-6-9-18-10-7-15(14)20-12-21-17/h2,4-5,12,18H,3,6-11H2,1H3,(H,19,20,21)
• InChIKey: KMPBGCFEZSFGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}propyl)pyridin-2-one
• 别名: 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.819887
• LogD (pH = 7.4): -1.7190907
• Log P: 0.36473855
• 摩尔折射率: 95.6219 cm^3
• 极化性: 34.25361 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.6
• LOG S: -2.0
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5