3-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine

• ChemBase编号: 512972
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CC=CCC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1cccnc1)N1CCC=CC1
• InChI: InChI=1S/C18H21N5/c1-2-11-23(12-3-1)18-15-6-9-19-10-7-16(15)21-17(22-18)14-5-4-8-20-13-14/h1-2,4-5,8,13,19H,3,6-7,9-12H2
• InChIKey: YRIDIDGKFJHOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• IUPAC传统名: 3-[4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-2-pyridin-3-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): -0.75285226
• LogD (pH = 7.4): 0.44070265
• Log P: 2.5416915
• 摩尔折射率: 104.558 cm^3
• 极化性: 35.311493 Å^3
• 极化表面积: 53.94 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: 2.09
• LOG S: -2.22
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2