N-(adamantan-1-ylmethyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 655281
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(c2c(ncn1)CNCC2)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN(c1ncnc2c1CCNC2)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4/c1-23(18-16-2-3-20-10-17(16)21-12-22-18)11-19-7-13-4-14(8-19)6-15(5-13)9-19/h12-15,20H,2-11H2,1H3
• InChIKey: JNRZVJCGTVZPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(1-adamantylmethyl)-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5745709
• LogD (pH = 7.4): 2.2901704
• Log P: 2.8578358
• 摩尔折射率: 93.6843 cm^3
• 极化性: 35.830524 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.19
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3