[1-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclopentyl]methanol

• ChemBase编号: 645077
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-14-20(7-1-2-8-20)13-23-19-16-5-11-22-12-6-17(16)24-18(25-19)15-3-9-21-10-4-15/h3-4,9-10,22,26H,1-2,5-8,11-14H2,(H,23,24,25)
• InChIKey: YGJKYIQDUNNHSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071042
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.27735
• LogD (pH = 7.4): -0.09226242
• Log P: 2.0205388
• 摩尔折射率: 114.5354 cm^3
• 极化性: 39.84208 Å^3
• 极化表面积: 82.96 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: 3
• Log P: 0.77
• LOG S: -1.43
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 5