6-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one

• ChemBase编号: 743540
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CCCCCN)CC2)N(C)C
• Canonical SMILES: NCCCCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-25(2)21-17-12-14-26(19(27)11-7-4-8-13-22)15-18(17)23-20(24-21)16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-15,22H2,1-2H3
• InChIKey: AHDKRNPIUYXFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• 别名: 7-(6-aminohexanoyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1745313
• LogD (pH = 7.4): 0.39581597
• Log P: 3.0589623
• 摩尔折射率: 120.4929 cm^3
• 极化性: 42.21537 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7