3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 852704
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(ncn2)CCNCC3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H24N6/c1-12-9-13(2)23(21-12)14-5-8-22(10-14)17-15-3-6-18-7-4-16(15)19-11-20-17/h9,11,14,18H,3-8,10H2,1-2H3
• InChIKey: OVJKZJPPVHGXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0060458
• LogD (pH = 7.4): -0.9003072
• Log P: 1.1776731
• 摩尔折射率: 103.4994 cm^3
• 极化性: 34.165897 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.91
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2