5-({[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase编号: 509891
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(c1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C18H21N7O/c1-25(11-12-9-21-18(19)22-10-12)17-13-4-6-20-7-5-14(13)23-16(24-17)15-3-2-8-26-15/h2-3,8-10,20H,4-7,11H2,1H3,(H2,19,21,22)
• InChIKey: KWUCGDBNVNXDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl](methyl)amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl](methyl)amino}methyl)pyrimidin-2-amine
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(2-furyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.580084
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4926836
• LogD (pH = 7.4): -0.28958064
• Log P: 1.7868001
• 摩尔折射率: 111.9245 cm^3
• 极化性: 37.465096 Å^3
• 极化表面积: 105.99 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: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.29
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 4